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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:06 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030797

Secondary Accession Numbers

HMDB30797

Metabolite Identification

Common Name

Mulberranol

Description

Mulberranol belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Based on a literature review very few articles have been published on Mulberranol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305302D          

 32 35  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 27 17  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
 32 19  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

HMDB0030797
     RDKit          3D
Mulberranol
 58 61  0  0  0  0  0  0  0  0999 V2000
   -5.1777    3.1370    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.1361   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.3756   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    2.0341   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    1.1438   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.4102   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.6475   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.3321    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -1.4498   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -2.0656    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -2.5858    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -3.2020    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -2.4974    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.8833    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -1.8064    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.1297    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.6883   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.2621    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.7983    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    0.2789   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.8554   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.9478   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.3934   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.9581   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    1.9322   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.5574   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.0070    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.2708    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    0.9857    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -1.1214    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -1.0333   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.1978    0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    3.5961    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    2.5426    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    3.8829    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.8975   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    2.0628   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    0.5970   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    2.7029   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.5284   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    1.8645   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.1144   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022   -2.1359   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -4.1982    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -2.9250    3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -2.1910    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -2.1195    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.2957   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -0.0595   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    1.6331   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    0.6691    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255    0.8634    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.3067   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.8248    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -1.3773    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -2.0153    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.5455    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -1.7671   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 32 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 22 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  0
M  END


  Mrv0541 05061305302D          

 32 35  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 27 17  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
 32 19  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030797

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C(O)=C3CC(OC3=C2)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O7/c1-12(2)5-7-15-22(28)21-19(32-24(15)14-8-6-13(26)9-17(14)27)11-18-16(23(21)29)10-20(31-18)25(3,4)30/h5-6,8-9,11,20,26-27,29-30H,7,10H2,1-4H3

> <INCHI_KEY>
FMKONXHUEWRDEL-UHFFFAOYSA-N

> <FORMULA>
C25H26O7

> <MOLECULAR_WEIGHT>
438.4697

> <EXACT_MASS>
438.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36039863546014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.266419224666667

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.760555742704117

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.034946051646914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064372190081535

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
121.26489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-2H,3H-furo[3,2-g]chromen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030797
     RDKit          3D
Mulberranol
 58 61  0  0  0  0  0  0  0  0999 V2000
   -5.1777    3.1370    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.1361   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.3756   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    2.0341   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    1.1438   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.4102   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.6475   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.3321    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -1.4498   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -2.0656    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -2.5858    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -3.2020    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -2.4974    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.8833    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -1.8064    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.1297    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.6883   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.2621    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.7983    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    0.2789   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.8554   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.9478   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.3934   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.9581   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    1.9322   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.5574   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.0070    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.2708    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    0.9857    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -1.1214    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -1.0333   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.1978    0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    3.5961    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    2.5426    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    3.8829    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.8975   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    2.0628   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    0.5970   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    2.7029   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.5284   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    1.8645   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.1144   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022   -2.1359   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -4.1982    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -2.9250    3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -2.1910    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -2.1195    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.2957   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -0.0595   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    1.6331   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    0.6691    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255    0.8634    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.3067   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.8248    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -1.3773    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -2.0153    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.5455    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -1.7671   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 32 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 22 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.784   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.244   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.244  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   14                                                       
CONECT    9   13   17                                                       
CONECT   10   16   20                                                       
CONECT   11   18   19                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   26                                                  
CONECT   14    8   17   24                                                  
CONECT   15    7   22   24                                                  
CONECT   16   10   18   23                                                  
CONECT   17    9   14   27                                                  
CONECT   18   11   16   31                                                  
CONECT   19   11   21   32                                                  
CONECT   20   10   25   31                                                  
CONECT   21   19   22   23                                                  
CONECT   22   15   21   28                                                  
CONECT   23   16   21   29                                                  
CONECT   24   14   15   32                                                  
CONECT   25    3    4   20   30                                             
CONECT   26   13                                                            
CONECT   27   17                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   25                                                            
CONECT   31   18   20                                                       
CONECT   32   19   24                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0030797
HETATM    1  C1  UNL     1      -5.178   3.137   0.700  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.729   2.136  -0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.838   1.376  -0.982  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.478   2.034  -0.653  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.840   1.144  -1.626  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.685   0.410  -1.078  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.761  -0.648  -0.241  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.941  -1.332   0.227  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.139  -1.450  -0.367  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.256  -2.066   0.208  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.110  -2.586   1.471  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.206  -3.202   2.064  1.00  0.00           O  
HETATM   13  C12 UNL     1      -3.904  -2.497   2.133  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.833  -1.883   1.528  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.629  -1.806   2.212  1.00  0.00           O  
HETATM   16  O3  UNL     1      -0.580  -1.130   0.232  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.587  -0.688  -0.035  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.718  -1.262   0.508  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.985  -0.798   0.232  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.105   0.279  -0.621  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.978   0.855  -1.167  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.065   1.948  -2.034  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.702   0.393  -0.893  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.427   0.958  -1.426  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.309   1.932  -2.197  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.561   0.557  -0.729  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.054   0.007   0.606  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.512  -0.271   0.641  1.00  0.00           C  
HETATM   29  C24 UNL     1       7.292   0.986   0.823  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.761  -1.121   1.896  1.00  0.00           C  
HETATM   31  O6  UNL     1       6.951  -1.033  -0.420  1.00  0.00           O  
HETATM   32  O7  UNL     1       4.270  -1.198   0.648  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.303   3.596   1.174  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.701   2.543   1.467  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.855   3.883   0.284  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.466   0.897  -1.900  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.681   2.063  -1.263  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.183   0.597  -0.277  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.755   2.703  -0.110  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.555   0.528  -2.149  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.464   1.864  -2.442  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.313  -1.114  -1.367  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.202  -2.136  -0.307  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.361  -4.198   1.935  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.853  -2.925   3.122  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.532  -2.191   3.136  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.627  -2.120   1.187  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.991   2.296  -2.242  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.964  -0.059  -1.578  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.752   1.633  -0.846  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.722   0.669   1.401  1.00  0.00           H  
HETATM   52  H20 UNL     1       8.125   0.863   1.574  1.00  0.00           H  
HETATM   53  H21 UNL     1       7.727   1.307  -0.133  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.684   1.825   1.234  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.825  -1.377   1.955  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.115  -2.015   1.837  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.441  -0.545   2.810  1.00  0.00           H  
HETATM   58  H26 UNL     1       7.551  -1.767  -0.159  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7    7   24
CONECT    7    8   16
CONECT    8    9    9   14
CONECT    9   10   42
CONECT   10   11   11   43
CONECT   11   12   13
CONECT   12   44
CONECT   13   14   14   45
CONECT   14   15
CONECT   15   46
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   47
CONECT   19   20   20   32
CONECT   20   21   26
CONECT   21   22   23   23
CONECT   22   48
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   49   50
CONECT   27   28   32   51
CONECT   28   29   30   31
CONECT   29   52   53   54
CONECT   30   55   56   57
CONECT   31   58
END

HMDB0030797
     RDKit          3D
Mulberranol
 58 61  0  0  0  0  0  0  0  0999 V2000
   -5.1777    3.1370    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    2.1361   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.3756   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778    2.0341   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    1.1438   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.4102   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.6475   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.3321    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -1.4498   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -2.0656    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -2.5858    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -3.2020    2.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -2.4974    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.8833    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -1.8064    2.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.1297    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.6883   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.2621    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.7983    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    0.2789   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.8554   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.9478   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.3934   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.9581   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    1.9322   -2.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.5574   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.0070    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -0.2708    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925    0.9857    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -1.1214    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -1.0333   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.1978    0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    3.5961    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    2.5426    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    3.8829    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    0.8975   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    2.0628   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1832    0.5970   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    2.7029   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550    0.5284   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    1.8645   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -1.1144   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022   -2.1359   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -4.1982    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -2.9250    3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -2.1910    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -2.1195    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.2957   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -0.0595   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518    1.6331   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    0.6691    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255    0.8634    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.3067   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.8248    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -1.3773    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -2.0153    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.5455    2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -1.7671   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 24  6  1  0
 14  8  1  0
 23 17  1  0
 32 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  9 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 22 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₇

Average Molecular Weight

438.4697

Monoisotopic Molecular Weight

438.167853186

IUPAC Name

7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one

Traditional Name

7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-2H,3H-furo[3,2-g]chromen-5-one

CAS Registry Number

62393-99-1

SMILES

CC(C)=CCC1=C(OC2=C(C(O)=C3CC(OC3=C2)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C25H26O7/c1-12(2)5-7-15-22(28)21-19(32-24(15)14-8-6-13(26)9-17(14)27)11-18-16(23(21)29)10-20(31-18)25(3,4)30/h5-6,8-9,11,20,26-27,29-30H,7,10H2,1-4H3

InChI Key

FMKONXHUEWRDEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
3-prenylated flavone
Furanoflavone
Furanoflavonoid or dihydroflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Furanochromone
Chromone
Benzopyran
1-benzopyran
Coumaran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0073 g/L	ALOGPS
logP	3.88	ALOGPS
logP	4.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.26 m³·mol⁻¹	ChemAxon
Polarizability	47.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.983	31661259
DarkChem	[M-H]-	200.946	31661259
DeepCCS	[M+H]+	208.488	30932474
DeepCCS	[M-H]-	206.093	30932474
DeepCCS	[M-2H]-	238.976	30932474
DeepCCS	[M+Na]+	214.401	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	203.8	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	207.3	32859911
AllCCS	[M+HCOO]-	207.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.46 minutes	32390414
Predicted by Siyang on May 30, 2022	14.2346 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2982.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	738.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	570.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1116.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	593.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1467.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	455.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	202.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mulberranol	CC(C)=CCC1=C(OC2=C(C(O)=C3CC(OC3=C2)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1	5695.2	Standard polar	33892256
Mulberranol	CC(C)=CCC1=C(OC2=C(C(O)=C3CC(OC3=C2)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1	3667.8	Standard non polar	33892256
Mulberranol	CC(C)=CCC1=C(OC2=C(C(O)=C3CC(OC3=C2)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1	3928.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mulberranol,1TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C)=C2C1=O	3654.1	Semi standard non polar	33892256
Mulberranol,1TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O)=C2C1=O	3755.6	Semi standard non polar	33892256
Mulberranol,1TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O)=C2C1=O	3639.9	Semi standard non polar	33892256
Mulberranol,1TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O)O3)C(O)=C2C1=O	3683.1	Semi standard non polar	33892256
Mulberranol,2TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C)=C2C1=O	3595.7	Semi standard non polar	33892256
Mulberranol,2TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C)=C2C1=O	3551.7	Semi standard non polar	33892256
Mulberranol,2TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2C1=O	3663.8	Semi standard non polar	33892256
Mulberranol,2TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O)=C2C1=O	3681.6	Semi standard non polar	33892256
Mulberranol,2TMS,isomer #5	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O)=C2C1=O	3642.4	Semi standard non polar	33892256
Mulberranol,2TMS,isomer #6	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O)=C2C1=O	3597.6	Semi standard non polar	33892256
Mulberranol,3TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C)=C2C1=O	3570.5	Semi standard non polar	33892256
Mulberranol,3TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2C1=O	3611.9	Semi standard non polar	33892256
Mulberranol,3TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2C1=O	3581.8	Semi standard non polar	33892256
Mulberranol,3TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O)=C2C1=O	3623.5	Semi standard non polar	33892256
Mulberranol,4TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C)O3)C(O[Si](C)(C)C)=C2C1=O	3617.3	Semi standard non polar	33892256
Mulberranol,1TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	3916.4	Semi standard non polar	33892256
Mulberranol,1TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O)=C2C1=O	3994.4	Semi standard non polar	33892256
Mulberranol,1TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O)=C2C1=O	3881.1	Semi standard non polar	33892256
Mulberranol,1TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O)O3)C(O)=C2C1=O	3923.3	Semi standard non polar	33892256
Mulberranol,2TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4058.0	Semi standard non polar	33892256
Mulberranol,2TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4015.2	Semi standard non polar	33892256
Mulberranol,2TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4121.3	Semi standard non polar	33892256
Mulberranol,2TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O)=C2C1=O	4146.6	Semi standard non polar	33892256
Mulberranol,2TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O)=C2C1=O	4091.6	Semi standard non polar	33892256
Mulberranol,2TBDMS,isomer #6	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O)=C2C1=O	4069.1	Semi standard non polar	33892256
Mulberranol,3TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4196.9	Semi standard non polar	33892256
Mulberranol,3TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4247.2	Semi standard non polar	33892256
Mulberranol,3TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4196.5	Semi standard non polar	33892256
Mulberranol,3TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O)=C2C1=O	4271.1	Semi standard non polar	33892256
Mulberranol,4TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=CC3=C(CC(C(C)(C)O[Si](C)(C)C(C)(C)C)O3)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	4376.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberranol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9024400000-0c04bc1bc95b63aefa11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberranol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-9000035000-e150c033ad6273e3ee16	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberranol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberranol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 10V, Positive-QTOF	splash10-0079-0005900000-691495f9d31708ecc009	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 20V, Positive-QTOF	splash10-01bi-4009700000-9d442b40b2b59b153a2f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 40V, Positive-QTOF	splash10-052b-2269000000-0a20559d90268e997e89	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 10V, Negative-QTOF	splash10-000i-0000900000-e24bb152f31b627cb0bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 20V, Negative-QTOF	splash10-00kr-0014900000-5d8f9e40ed6100a3be29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 40V, Negative-QTOF	splash10-0a4i-0936100000-db6807942309b8feba2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 10V, Positive-QTOF	splash10-000i-0000900000-b5f2afccea7aeee35d79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 20V, Positive-QTOF	splash10-000i-0000900000-b5f2afccea7aeee35d79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 40V, Positive-QTOF	splash10-000i-0090400000-6dd3ac304fdc2a33408d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 10V, Negative-QTOF	splash10-000i-0000900000-c34e42b820ea6128d411	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 20V, Negative-QTOF	splash10-000i-0000900000-c34e42b820ea6128d411	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberranol 40V, Negative-QTOF	splash10-000f-0190100000-9c94344a7f6b5010d825	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002737

KNApSAcK ID

C00057475

Chemspider ID

35013265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71438979

PDB ID

Not Available

ChEBI ID

175532

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822821

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Mulberranol → 3,4,5-trihydroxy-6-{3-hydroxy-4-[4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-5-oxo-2H,3H,5H-furo[3,2-g]chromen-7-yl]phenoxy}oxane-2-carboxylic acid	details
Mulberranol → 3,4,5-trihydroxy-6-{5-hydroxy-2-[4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-5-oxo-2H,3H,5H-furo[3,2-g]chromen-7-yl]phenoxy}oxane-2-carboxylic acid	details
Mulberranol → 6-{[7-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-5-oxo-2H,3H,5H-furo[3,2-g]chromen-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Mulberranol (HMDB0030797)

MOL for HMDB0030797 (Mulberranol)

3D MOL for HMDB0030797 (Mulberranol)

3D SDF for HMDB0030797 (Mulberranol)

3D-SDF for HMDB0030797 (Mulberranol)

PDB for HMDB0030797 (Mulberranol)

3D PDB for HMDB0030797 (Mulberranol)

SMILES for HMDB0030797 (Mulberranol)

INCHI for HMDB0030797 (Mulberranol)

Structure for HMDB0030797 (Mulberranol)

3D Structure for HMDB0030797 (Mulberranol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions