Hmdb loader

Showing metabocard for Everolimus (HMDB0015529)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:01 UTC
HMDB IDHMDB0015529
Secondary Accession Numbers
  • HMDB15529
Metabolite Identification
Common NameEverolimus
DescriptionEverolimus, also known as 001, rad or afinitor, belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Everolimus is an extremely weak basic (essentially neutral) compound (based on its pKa). It is currently used as an immunosuppressant to prevent rejection of organ transplants. Everolimus is a derivative of Rapamycin (sirolimus), and works similarly to Rapamycin as an mTOR (mammalian target of rapamycin) inhibitor. In a similar fashion to other mTOR inhibitors Everolimus' effect is solely on the mTORC1 protein and not on the mTORC2 protein.
Structure
Data?1582753306
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015529 (Everolimus)


  Mrv0541 02231215342D          

 68 71  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0015529 (Everolimus)

HMDB0015529
     RDKit          3D
Everolimus
151154  0  0  0  0  0  0  0  0999 V2000
   -5.8811   -3.2866    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5599   -1.7648    1.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2751   -2.1374   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -3.3035   -0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015529 (Everolimus)


  Mrv0541 02231215342D          

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M  END
> <DATABASE_ID>
HMDB0015529

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]1C[C@H](C[C@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)OC)CC[C@H]1OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34+,35-,36-,38-,39-,40+,41+,43+,44-,45?,46+,48+,49-,53-/m0/s1

> <INCHI_KEY>
HKVAMNSJSFKALM-CYUZEOOHSA-N

> <FORMULA>
C53H83NO14

> <MOLECULAR_WEIGHT>
958.2244

> <EXACT_MASS>
957.581356369

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
105.72683364095278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
7.403864314333335

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.428310667861762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963749820946393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746132005058814

> <JCHEM_POLAR_SURFACE_AREA>
204.65999999999997

> <JCHEM_REFRACTIVITY>
261.70670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
everolimus

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015529 (Everolimus)

HMDB0015529
     RDKit          3D
Everolimus
151154  0  0  0  0  0  0  0  0999 V2000
   -5.8811   -3.2866    2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -2.7354    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -1.7648    1.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2751   -2.1374   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -3.3035   -0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7740   -3.2707   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -4.6108   -2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -5.3917   -0.9969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0959   -6.8731   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -4.8429    0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1656   -5.5354    0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -3.4979    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -5.1191    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -5.0047    2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -5.5041    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -6.5612    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -4.8437    0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -5.6515   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -5.1327   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -3.6496   -2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -2.9743   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -3.4014    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8880   -2.9982    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -3.8751    1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -1.7557    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.5053    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.0656    1.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9132   -1.1095    2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -0.0771    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.3355    0.6251 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9103    1.7266    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410    2.3839    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669    1.3739    0.8479 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7165    0.8645    2.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600    1.1408    2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    0.5622    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    0.8779    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410    0.3108   -0.1956 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0200    0.3965   -1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -0.7759   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    0.3610   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.5316   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.8675    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    2.0819    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    3.0443   -0.3910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7854    4.3617    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    2.9913   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    3.5233   -1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    4.1373   -3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    3.5675   -0.6919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1217    2.7289    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    4.9247   -0.3029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6606    5.7927   -1.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    6.8908   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    5.0015    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    6.1414    0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.8345    0.4079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8386    4.1601    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    3.4355   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    3.2612   -0.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9465    4.6733   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    2.6935   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923    1.5961   -2.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.2170   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6092   -0.2834   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261   -0.1042    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -0.4250    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    0.6158    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254   -2.5257    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -3.6869    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -4.0891    3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -1.7319    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -1.2508   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787   -2.3366   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -4.2340   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -2.9481   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -2.5325   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -4.5807   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -5.2193   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -5.4177   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -7.5365   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -7.1169   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -7.1076   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -6.0878    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -6.7140   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -5.6654   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -5.6620   -2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -5.5009   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -3.3890   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -3.3848   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -3.2829   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -1.8594   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -2.8981    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.4717    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.9298    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -1.9496    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -0.6400    3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -1.4834    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -1.0947   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.5965   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.4451    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    1.6829    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    2.3328    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    3.0396    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    3.0149    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404    1.9733    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    0.7300    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    2.2457    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8985   -0.5632    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3210    0.4943    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815   -0.7315    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252   -0.7197   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -1.1425   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4435   -0.5426   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8919    2.9515   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    4.4678    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    4.4773    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    5.1446   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    2.4140   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67  3  1  0
 12  5  1  0
 22 17  1  0
 41 30  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  3 72  1  1
  4 73  1  0
  4 74  1  0
  5 75  1  6
  6 76  1  0
  6 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  6
  9 81  1  0
  9 82  1  0
  9 83  1  0
 11 84  1  0
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 36110  1  0
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 38112  1  1
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 65147  1  0
 66148  1  0
 68149  1  0
 68150  1  0
 68151  1  0
M  END
Download

PDB for HMDB0015529 (Everolimus)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.836 -17.435   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.840 -15.888   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.499 -18.212   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.504 -15.167   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.184 -17.453   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.188 -15.906   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.170 -18.205   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.466 -17.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.471 -15.908   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.838 -18.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.157 -17.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.846 -15.152   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.494 -19.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.176 -20.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.827 -18.219   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.823 -19.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.845 -19.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.159 -20.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.505 -19.786   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.155 -22.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.527 -22.872   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.820 -20.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.826 -22.073   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.194 -12.861   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.844 -15.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.818 -13.616   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.832 -13.594   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.487 -12.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.149 -11.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.826 -10.522   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.503 -12.857   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.508 -11.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.517 -10.526   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.177 -12.847   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.162 -11.289   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.840 -10.500   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.502  -8.968   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.192  -8.972   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.858  -8.202   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.519 -10.523   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.493  -8.984   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.160  -8.214   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.882  -6.666   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.197  -5.927   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.183  -6.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.839  -8.237   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.862  -6.701   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.520  -5.901   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.854  -4.361   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.520  -3.591   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.201  -4.380   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.785  -4.359   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.183  -8.988   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.831 -11.331   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      15.200  -5.924   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.623  -3.039   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.179  -8.179   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.202  -6.643   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.161 -15.911   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.502 -14.355   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.498 -15.902   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.195 -19.790   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      15.190 -22.835   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.831 -13.585   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.200 -18.243   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.980 -22.243   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.232 -23.550   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.724 -25.441   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    1                                                            
CONECT    3    1   13    5                                                  
CONECT    4    6                                                            
CONECT    5    3    6   15                                                  
CONECT    6    4    5   25                                                  
CONECT    7    1    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8   12                                                       
CONECT   10    8   17   11                                                  
CONECT   11   10                                                            
CONECT   12    9   27   59                                                  
CONECT   13    3   14                                                       
CONECT   14   13   16                                                       
CONECT   15    5   16                                                       
CONECT   16   14   15                                                       
CONECT   17   10   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   19   23   62                                                  
CONECT   23   21   22   63                                                  
CONECT   24   26   29                                                       
CONECT   25    6   26   61                                                  
CONECT   26   24   25   31   60                                             
CONECT   27   12   34   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30   33                                                  
CONECT   30   29   32                                                       
CONECT   31   26   32   64                                                  
CONECT   32   30   31                                                       
CONECT   33   29   37                                                       
CONECT   34   27   35                                                       
CONECT   35   34   40   36                                                  
CONECT   36   35                                                            
CONECT   37   33   39   57                                                  
CONECT   38   39                                                            
CONECT   39   37   38   43                                                  
CONECT   40   35   41   54                                                  
CONECT   41   40   46   42                                                  
CONECT   42   41   45                                                       
CONECT   43   39   44                                                       
CONECT   44   43   51                                                       
CONECT   45   42                                                            
CONECT   46   41   47   53                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   52                                                       
CONECT   49   50   52                                                       
CONECT   50   49   51                                                       
CONECT   51   44   50                                                       
CONECT   52   48   49   56                                                  
CONECT   53   46                                                            
CONECT   54   40                                                            
CONECT   55   47                                                            
CONECT   56   52                                                            
CONECT   57   37   58                                                       
CONECT   58   57                                                            
CONECT   59   12                                                            
CONECT   60   26                                                            
CONECT   61   25                                                            
CONECT   62   22   65                                                       
CONECT   63   23   66                                                       
CONECT   64   31                                                            
CONECT   65   62                                                            
CONECT   66   63   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END
Download

3D PDB for HMDB0015529 (Everolimus)

COMPND    HMDB0015529
HETATM    1  C1  UNL     1      -5.881  -3.287   2.886  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.399  -2.735   1.721  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.560  -1.765   1.166  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.275  -2.137  -0.242  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.397  -3.303  -0.472  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.774  -3.271  -1.876  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.198  -4.611  -2.160  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.708  -5.392  -0.997  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.096  -6.873  -1.105  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.005  -4.843   0.355  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.166  -5.535   0.799  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.354  -3.498   0.390  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.945  -5.119   1.348  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.283  -5.005   2.577  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.575  -5.504   1.081  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.099  -6.561   1.650  1.00  0.00           O  
HETATM   17  N1  UNL     1       0.354  -4.844   0.241  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.247  -5.652  -0.598  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.220  -5.133  -2.017  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.368  -3.650  -2.129  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.327  -2.974  -1.292  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.514  -3.401   0.152  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.888  -2.998   0.628  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.506  -3.875   1.302  1.00  0.00           O  
HETATM   25  O7  UNL     1       2.323  -1.756   0.292  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.136  -0.505   0.864  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.496  -0.066   1.381  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.913  -1.109   2.404  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.462  -0.077   0.200  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.847   0.335   0.625  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.910   1.727   1.216  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.241   2.384   0.936  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.367   1.374   0.848  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.716   0.864   2.069  1.00  0.00           O  
HETATM   35  C26 UNL     1       9.960   1.141   2.542  1.00  0.00           C  
HETATM   36  C27 UNL     1      11.011   0.562   1.632  1.00  0.00           C  
HETATM   37  O9  UNL     1      12.280   0.878   2.172  1.00  0.00           O  
HETATM   38  C28 UNL     1       8.141   0.311  -0.196  1.00  0.00           C  
HETATM   39  O10 UNL     1       9.020   0.397  -1.273  1.00  0.00           O  
HETATM   40  C29 UNL     1       9.734  -0.776  -1.482  1.00  0.00           C  
HETATM   41  C30 UNL     1       6.704   0.361  -0.636  1.00  0.00           C  
HETATM   42  C31 UNL     1       1.641   0.532  -0.113  1.00  0.00           C  
HETATM   43  C32 UNL     1       1.653   1.868   0.532  1.00  0.00           C  
HETATM   44  O11 UNL     1       1.552   2.082   1.722  1.00  0.00           O  
HETATM   45  C33 UNL     1       1.803   3.044  -0.391  1.00  0.00           C  
HETATM   46  C34 UNL     1       1.785   4.362   0.354  1.00  0.00           C  
HETATM   47  C35 UNL     1       0.910   2.991  -1.555  1.00  0.00           C  
HETATM   48  C36 UNL     1      -0.287   3.523  -1.702  1.00  0.00           C  
HETATM   49  C37 UNL     1      -0.631   4.137  -3.039  1.00  0.00           C  
HETATM   50  C38 UNL     1      -1.371   3.567  -0.692  1.00  0.00           C  
HETATM   51  O12 UNL     1      -1.122   2.729   0.396  1.00  0.00           O  
HETATM   52  C39 UNL     1      -1.826   4.925  -0.303  1.00  0.00           C  
HETATM   53  O13 UNL     1      -1.661   5.793  -1.395  1.00  0.00           O  
HETATM   54  C40 UNL     1      -0.886   6.891  -1.094  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.266   5.001   0.088  1.00  0.00           C  
HETATM   56  O14 UNL     1      -3.733   6.141   0.137  1.00  0.00           O  
HETATM   57  C42 UNL     1      -4.126   3.834   0.408  1.00  0.00           C  
HETATM   58  C43 UNL     1      -4.839   4.160   1.689  1.00  0.00           C  
HETATM   59  C44 UNL     1      -4.940   3.436  -0.735  1.00  0.00           C  
HETATM   60  C45 UNL     1      -6.415   3.261  -0.525  1.00  0.00           C  
HETATM   61  C46 UNL     1      -6.947   4.673  -0.213  1.00  0.00           C  
HETATM   62  C47 UNL     1      -7.094   2.693  -1.703  1.00  0.00           C  
HETATM   63  C48 UNL     1      -6.892   1.596  -2.356  1.00  0.00           C  
HETATM   64  C49 UNL     1      -6.970   0.217  -1.894  1.00  0.00           C  
HETATM   65  C50 UNL     1      -7.609  -0.283  -0.868  1.00  0.00           C  
HETATM   66  C51 UNL     1      -7.326  -0.104   0.552  1.00  0.00           C  
HETATM   67  C52 UNL     1      -6.224  -0.425   1.206  1.00  0.00           C  
HETATM   68  C53 UNL     1      -5.588   0.616   2.064  1.00  0.00           C  
HETATM   69  H1  UNL     1      -5.725  -2.526   3.680  1.00  0.00           H  
HETATM   70  H2  UNL     1      -4.869  -3.687   2.676  1.00  0.00           H  
HETATM   71  H3  UNL     1      -6.490  -4.089   3.296  1.00  0.00           H  
HETATM   72  H4  UNL     1      -4.675  -1.732   1.832  1.00  0.00           H  
HETATM   73  H5  UNL     1      -4.774  -1.251  -0.727  1.00  0.00           H  
HETATM   74  H6  UNL     1      -6.279  -2.337  -0.722  1.00  0.00           H  
HETATM   75  H7  UNL     1      -5.016  -4.234  -0.462  1.00  0.00           H  
HETATM   76  H8  UNL     1      -4.537  -2.948  -2.608  1.00  0.00           H  
HETATM   77  H9  UNL     1      -2.943  -2.533  -1.814  1.00  0.00           H  
HETATM   78  H10 UNL     1      -2.416  -4.581  -2.976  1.00  0.00           H  
HETATM   79  H11 UNL     1      -4.026  -5.219  -2.632  1.00  0.00           H  
HETATM   80  H12 UNL     1      -1.583  -5.418  -1.065  1.00  0.00           H  
HETATM   81  H13 UNL     1      -2.274  -7.537  -0.766  1.00  0.00           H  
HETATM   82  H14 UNL     1      -3.280  -7.117  -2.172  1.00  0.00           H  
HETATM   83  H15 UNL     1      -3.962  -7.108  -0.449  1.00  0.00           H  
HETATM   84  H16 UNL     1      -3.971  -6.088   1.596  1.00  0.00           H  
HETATM   85  H17 UNL     1       0.945  -6.714  -0.654  1.00  0.00           H  
HETATM   86  H18 UNL     1       2.275  -5.665  -0.180  1.00  0.00           H  
HETATM   87  H19 UNL     1       2.050  -5.662  -2.580  1.00  0.00           H  
HETATM   88  H20 UNL     1       0.293  -5.501  -2.529  1.00  0.00           H  
HETATM   89  H21 UNL     1       2.398  -3.389  -1.798  1.00  0.00           H  
HETATM   90  H22 UNL     1       1.213  -3.385  -3.194  1.00  0.00           H  
HETATM   91  H23 UNL     1      -0.672  -3.283  -1.609  1.00  0.00           H  
HETATM   92  H24 UNL     1       0.419  -1.859  -1.361  1.00  0.00           H  
HETATM   93  H25 UNL     1      -0.248  -2.898   0.766  1.00  0.00           H  
HETATM   94  H26 UNL     1       1.410  -0.472   1.712  1.00  0.00           H  
HETATM   95  H27 UNL     1       3.529   0.930   1.806  1.00  0.00           H  
HETATM   96  H28 UNL     1       4.430  -1.950   1.936  1.00  0.00           H  
HETATM   97  H29 UNL     1       4.507  -0.640   3.225  1.00  0.00           H  
HETATM   98  H30 UNL     1       2.990  -1.483   2.887  1.00  0.00           H  
HETATM   99  H31 UNL     1       4.540  -1.095  -0.220  1.00  0.00           H  
HETATM  100  H32 UNL     1       4.098   0.597  -0.586  1.00  0.00           H  
HETATM  101  H33 UNL     1       6.252  -0.445   1.287  1.00  0.00           H  
HETATM  102  H34 UNL     1       5.650   1.683   2.279  1.00  0.00           H  
HETATM  103  H35 UNL     1       5.133   2.333   0.706  1.00  0.00           H  
HETATM  104  H36 UNL     1       7.474   3.040   1.799  1.00  0.00           H  
HETATM  105  H37 UNL     1       7.181   3.015   0.040  1.00  0.00           H  
HETATM  106  H38 UNL     1       9.240   1.973   0.469  1.00  0.00           H  
HETATM  107  H39 UNL     1      10.165   0.730   3.551  1.00  0.00           H  
HETATM  108  H40 UNL     1      10.102   2.246   2.509  1.00  0.00           H  
HETATM  109  H41 UNL     1      10.945   0.984   0.620  1.00  0.00           H  
HETATM  110  H42 UNL     1      10.898  -0.563   1.640  1.00  0.00           H  
HETATM  111  H43 UNL     1      12.321   0.494   3.097  1.00  0.00           H  
HETATM  112  H44 UNL     1       8.281  -0.731   0.218  1.00  0.00           H  
HETATM  113  H45 UNL     1      10.425  -0.720  -2.321  1.00  0.00           H  
HETATM  114  H46 UNL     1      10.273  -1.142  -0.593  1.00  0.00           H  
HETATM  115  H47 UNL     1       8.962  -1.553  -1.759  1.00  0.00           H  
HETATM  116  H48 UNL     1       6.443  -0.543  -1.253  1.00  0.00           H  
HETATM  117  H49 UNL     1       6.442   1.290  -1.176  1.00  0.00           H  
HETATM  118  H50 UNL     1       0.546   0.288  -0.309  1.00  0.00           H  
HETATM  119  H51 UNL     1       2.161   0.533  -1.082  1.00  0.00           H  
HETATM  120  H52 UNL     1       2.892   2.951  -0.732  1.00  0.00           H  
HETATM  121  H53 UNL     1       0.914   4.468   0.992  1.00  0.00           H  
HETATM  122  H54 UNL     1       2.731   4.477   0.964  1.00  0.00           H  
HETATM  123  H55 UNL     1       1.896   5.145  -0.436  1.00  0.00           H  
HETATM  124  H56 UNL     1       1.321   2.414  -2.422  1.00  0.00           H  
HETATM  125  H57 UNL     1      -0.041   5.058  -3.139  1.00  0.00           H  
HETATM  126  H58 UNL     1      -0.254   3.454  -3.858  1.00  0.00           H  
HETATM  127  H59 UNL     1      -1.708   4.289  -3.173  1.00  0.00           H  
HETATM  128  H60 UNL     1      -2.273   3.075  -1.194  1.00  0.00           H  
HETATM  129  H61 UNL     1      -1.140   3.286   1.213  1.00  0.00           H  
HETATM  130  H62 UNL     1      -1.240   5.370   0.519  1.00  0.00           H  
HETATM  131  H63 UNL     1      -1.381   7.453  -0.269  1.00  0.00           H  
HETATM  132  H64 UNL     1      -0.961   7.582  -1.982  1.00  0.00           H  
HETATM  133  H65 UNL     1       0.171   6.705  -0.925  1.00  0.00           H  
HETATM  134  H66 UNL     1      -3.434   2.977   0.658  1.00  0.00           H  
HETATM  135  H67 UNL     1      -5.113   5.254   1.703  1.00  0.00           H  
HETATM  136  H68 UNL     1      -5.646   3.497   1.976  1.00  0.00           H  
HETATM  137  H69 UNL     1      -4.067   4.084   2.512  1.00  0.00           H  
HETATM  138  H70 UNL     1      -4.588   2.473  -1.210  1.00  0.00           H  
HETATM  139  H71 UNL     1      -4.819   4.192  -1.564  1.00  0.00           H  
HETATM  140  H72 UNL     1      -6.678   2.669   0.348  1.00  0.00           H  
HETATM  141  H73 UNL     1      -7.890   4.777  -0.831  1.00  0.00           H  
HETATM  142  H74 UNL     1      -6.284   5.456  -0.586  1.00  0.00           H  
HETATM  143  H75 UNL     1      -7.289   4.779   0.820  1.00  0.00           H  
HETATM  144  H76 UNL     1      -7.923   3.338  -2.090  1.00  0.00           H  
HETATM  145  H77 UNL     1      -6.626   1.764  -3.444  1.00  0.00           H  
HETATM  146  H78 UNL     1      -6.400  -0.499  -2.532  1.00  0.00           H  
HETATM  147  H79 UNL     1      -8.509  -0.950  -1.025  1.00  0.00           H  
HETATM  148  H80 UNL     1      -8.161   0.359   1.138  1.00  0.00           H  
HETATM  149  H81 UNL     1      -4.908   1.267   1.514  1.00  0.00           H  
HETATM  150  H82 UNL     1      -6.374   1.279   2.528  1.00  0.00           H  
HETATM  151  H83 UNL     1      -5.037   0.182   2.921  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4   67   72
CONECT    4    5   73   74
CONECT    5    6   12   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   10   80
CONECT    9   81   82   83
CONECT   10   11   12   13
CONECT   11   84
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   22
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   93
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   42   94
CONECT   27   28   29   95
CONECT   28   96   97   98
CONECT   29   30   99  100
CONECT   30   31   41  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34   38  106
CONECT   34   35
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37  111
CONECT   38   39   41  112
CONECT   39   40
CONECT   40  113  114  115
CONECT   41  116  117
CONECT   42   43  118  119
CONECT   43   44   44   45
CONECT   45   46   47  120
CONECT   46  121  122  123
CONECT   47   48   48  124
CONECT   48   49   50
CONECT   49  125  126  127
CONECT   50   51   52  128
CONECT   51  129
CONECT   52   53   55  130
CONECT   53   54
CONECT   54  131  132  133
CONECT   55   56   56   57
CONECT   57   58   59  134
CONECT   58  135  136  137
CONECT   59   60  138  139
CONECT   60   61   62  140
CONECT   61  141  142  143
CONECT   62   63   63  144
CONECT   63   64  145
CONECT   64   65   65  146
CONECT   65   66  147
CONECT   66   67   67  148
CONECT   67   68
CONECT   68  149  150  151
END
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SMILES for HMDB0015529 (Everolimus)

CO[C@@H]1C[C@H](C[C@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)OC)CC[C@H]1OCCO
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INCHI for HMDB0015529 (Everolimus)

InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34+,35-,36-,38-,39-,40+,41+,43+,44-,45?,46+,48+,49-,53-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
001, RADHMDB
40-O-(2-Hydroxyethyl)-rapamycinHMDB
AfinitorHMDB
CerticanHMDB
RAD 001HMDB
RAD, SDZHMDB
SDZ RADHMDB
SDZ-RADHMDB
Chemical FormulaC53H83NO14
Average Molecular Weight958.2244
Monoisotopic Molecular Weight957.581356369
IUPAC Name(1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Traditional Nameeverolimus
CAS Registry Number159351-69-6
SMILES
CO[C@@H]1C[C@H](C[C@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)OC)CC[C@H]1OCCO
InChI Identifier
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34+,35-,36-,38-,39-,40+,41+,43+,44-,45?,46+,48+,49-,53-/m0/s1
InChI KeyHKVAMNSJSFKALM-CYUZEOOHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide lactams
Alternative Parents
Substituents
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Alpha-amino acid or derivatives
  • Piperidine
  • Oxane
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Hemiacetal
  • Ketone
  • Lactam
  • Lactone
  • Cyclic ketone
  • Secondary alcohol
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0016 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.01ALOGPS
logP7.4ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area204.66 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity261.71 m³·mol⁻¹ChemAxon
Polarizability105.73 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+303.64730932474
DeepCCS[M-H]-301.92430932474
DeepCCS[M-2H]-335.95530932474
DeepCCS[M+Na]+309.97630932474
AllCCS[M+H]+319.932859911
AllCCS[M+H-H2O]+319.232859911
AllCCS[M+NH4]+320.632859911
AllCCS[M+Na]+320.832859911
AllCCS[M-H]-267.432859911
AllCCS[M+Na-2H]-275.332859911
AllCCS[M+HCOO]-283.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.89 minutes32390414
Predicted by Siyang on May 30, 202227.1421 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.36 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid89.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5962.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid211.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid354.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid156.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid270.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1362.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid972.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)147.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2436.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1103.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2802.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid709.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid752.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate72.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA188.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 10V, Positive-QTOFsplash10-0a4l-0000000019-6c7e93101b54a0fc26782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 20V, Positive-QTOFsplash10-0007-2300000319-91bb00a451957b28940c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 40V, Positive-QTOFsplash10-0002-7400000293-1298d33b24919dda61ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 10V, Negative-QTOFsplash10-0a4i-0000000009-34c0bea4181b93547f212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 20V, Negative-QTOFsplash10-08g3-0000000039-955bc30b52561df2dbcf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 40V, Negative-QTOFsplash10-01ow-4000000093-356fe1b65ef3a20ad3122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 10V, Positive-QTOFsplash10-0a4i-0000000019-29ea59ba38d0292000a72021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 20V, Positive-QTOFsplash10-07vj-0100000094-7d27b0a55e3dad20a8742021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 40V, Positive-QTOFsplash10-0kaj-9500000482-bc4b5e58e45001403ba52021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 10V, Negative-QTOFsplash10-01qc-0000000094-c7cd4ebe6004958722782021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 20V, Negative-QTOFsplash10-001i-0000000091-2cdc3839d5375dd5f9562021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Everolimus 40V, Negative-QTOFsplash10-0frw-4500000196-720d7800787e620491f22021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01590 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01590 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEverolimus
METLIN IDNot Available
PubChem Compound70789204
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kuhn B, Jacobsen W, Christians U, Benet LZ, Kollman PA: Metabolism of sirolimus and its derivative everolimus by cytochrome P450 3A4: insights from docking, molecular dynamics, and quantum chemical calculations. J Med Chem. 2001 Jun 7;44(12):2027-34. [PubMed:11384247 ]
  2. Krueger DA, Care MM, Holland K, Agricola K, Tudor C, Mangeshkar P, Wilson KA, Byars A, Sahmoud T, Franz DN: Everolimus for subependymal giant-cell astrocytomas in tuberous sclerosis. N Engl J Med. 2010 Nov 4;363(19):1801-11. doi: 10.1056/NEJMoa1001671. [PubMed:21047224 ]
  3. den Burger JC, Wilhelm AJ, Chahbouni A, Vos RM, Sinjewel A, Swart EL: Analysis of cyclosporin A, tacrolimus, sirolimus, and everolimus in dried blood spot samples using liquid chromatography tandem mass spectrometry. Anal Bioanal Chem. 2012 Oct;404(6-7):1803-11. doi: 10.1007/s00216-012-6317-8. Epub 2012 Aug 17. [PubMed:22899246 ]
  4. Pawaskar DK, Straubinger RM, Fetterly GJ, Hylander BH, Repasky EA, Ma WW, Jusko WJ: Synergistic interactions between sorafenib and everolimus in pancreatic cancer xenografts in mice. Cancer Chemother Pharmacol. 2013 May;71(5):1231-40. doi: 10.1007/s00280-013-2117-x. Epub 2013 Mar 3. [PubMed:23455452 ]

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Serine/threonine-protein kinase mTOR
General function:
Involved in binding
Specific function:
Kinase subunit of both mTORC1 and mTORC2, which regulate cell growth and survival in response to nutrient and hormonal signals. mTORC1 is activated in response to growth factors or amino-acids. Amino-acid-signaling to mTORC1 is mediated by Rag GTPases, which cause amino-acid-induced relocalization of mTOR within the endomembrane system. Growth factor-stimulated mTORC1 activation involves AKT1-mediated phosphorylation of TSC1-TSC2, which leads to the activation of the RHEB GTPase that potently activates the protein kinase activity of mTORC1. Activated mTORC1 up-regulates protein synthesis by phosphorylating key regulators of mRNA translation and ribosome synthesis. mTORC1 phosphorylates EIF4EBP1 and releases it from inhibiting the elongation initiation factor 4E (eiF4E). mTORC1 phosphorylates and activates S6K1 at 'Thr-421', which then promotes protein synthesis by phosphorylating PDCD4 and targeting it for degradation. mTORC2 is also activated by growth factors, but seems to be nutrient- insensitive. mTORC2 seems to function upstream of Rho GTPases to regulate the actin cytoskeleton, probably by activating one or more Rho-type guanine nucleotide exchange factors. mTORC2 promotes the serum-induced formation of stress-fibers or F-actin. mTORC2 plays a critical role in AKT1 'Ser-473' phosphorylation, which may facilitate the phosphorylation of the activation loop of AKT1 on 'Thr-308' by PDK1 which is a prerequisite for full activation. mTORC2 regulates the phosphorylation of SGK1 at 'Ser-422'. mTORC2 also modulates the phosphorylation of PRKCA on 'Ser-657'
Gene Name:
MTOR
Uniprot ID:
P42345
Molecular weight:
288889.0
References
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  2. Rostaing L, Kamar N: mTOR inhibitor/proliferation signal inhibitors: entering or leaving the field? J Nephrol. 2010 Mar-Apr;23(2):133-42. [PubMed:20155724 ]
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  4. Teachey DT, Grupp SA, Brown VI: Mammalian target of rapamycin inhibitors and their potential role in therapy in leukaemia and other haematological malignancies. Br J Haematol. 2009 Jun;145(5):569-80. doi: 10.1111/j.1365-2141.2009.07657.x. Epub 2009 Mar 16. [PubMed:19344392 ]
  5. Albert S, Serova M, Dreyer C, Sablin MP, Faivre S, Raymond E: New inhibitors of the mammalian target of rapamycin signaling pathway for cancer. Expert Opin Investig Drugs. 2010 Aug;19(8):919-30. doi: 10.1517/13543784.2010.499121. [PubMed:20569080 ]
  6. Coppin C: Everolimus: the first approved product for patients with advanced renal cell cancer after sunitinib and/or sorafenib. Biologics. 2010 May 25;4:91-101. [PubMed:20531964 ]
  7. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]