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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015340

Secondary Accession Numbers

HMDB15340

Metabolite Identification

Common Name

Dezocine

Description

Dezocine, also known as dezocinum or dalgan, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Dezocine is a very strong basic compound (based on its pKa). In humans, dezocine is involved in dezocine action pathway.

Structure

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

HMDB0015340
     RDKit          3D
Dezocine
 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.1608   -0.9991   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.8255   -0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6841   -1.9565    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.6552    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.5633   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.7644    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.8942    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.3125   -0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4390    1.9123   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    0.9471   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    1.4172   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    0.6092   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.7347    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.5680    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -1.2665    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -0.4426   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    0.2538    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4485    0.8283    1.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.2125   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.7638   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -1.6422   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.1653    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -2.8896   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -1.5797    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -2.6603    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.3448   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -0.9442   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.6651    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    1.2151    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.6416   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.4332    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    0.9468   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    2.7663    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    2.2836   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    2.4844   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    0.9939   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -1.7203    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -2.3215    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    0.0592    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    0.1175    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.7100    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 16  2  1  0
 17  2  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  1
 18 40  1  0
 18 41  1  0
M  END


  Mrv0541 04191212172D          

 19 21  0  0  1  0            999 V2000
   18.8939   -5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3779   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537   -4.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2524   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9671   -5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653   -3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6805   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6794   -5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3961   -5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1199   -4.3570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3986   -3.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7430   -4.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1129   -6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5393   -3.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8067   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9819   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901   -3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
 10  2  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  4  5  2  0  0  0  0
  8  7  2  0  0  0  0
  7  4  1  0  0  0  0
 11 13  1  1  0  0  0
  8 12  1  0  0  0  0
  2 14  1  6  0  0  0
  9 10  1  0  0  0  0
  4 15  1  0  0  0  0
 17 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0015340

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1

> <INCHI_KEY>
VTMVHDZWSFQSQP-VBNZEHGJSA-N

> <FORMULA>
C16H23NO

> <MOLECULAR_WEIGHT>
245.3599

> <EXACT_MASS>
245.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.49255532583148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,15S)-15-amino-1-methyltricyclo[7.5.1.0²,⁷]pentadeca-2,4,6-trien-4-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.2300964295828267

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.4267969916631

> <JCHEM_PKA_STRONGEST_BASIC>
9.665920776075334

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
74.19019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dezocina

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015340
     RDKit          3D
Dezocine
 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.1608   -0.9991   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.8255   -0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6841   -1.9565    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.6552    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.5633   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.7644    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.8942    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.3125   -0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4390    1.9123   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    0.9471   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    1.4172   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    0.6092   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.7347    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.5680    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -1.2665    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -0.4426   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    0.2538    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4485    0.8283    1.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.2125   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.7638   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -1.6422   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.1653    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -2.8896   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -1.5797    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -2.6603    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.3448   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -0.9442   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.6651    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    1.2151    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.6416   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.4332    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    0.9468   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    2.7663    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    2.2836   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    2.4844   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    0.9939   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -1.7203    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -2.3215    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    0.0592    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    0.1175    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.7100    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 16  2  1  0
 17  2  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  1
 18 40  1  0
 18 41  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      35.269  -9.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.822  -9.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.172  -8.599   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.474  -8.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.471  -9.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.805 -10.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.802  -7.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.137  -8.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.135  -9.684   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.473 -10.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.824  -8.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.477  -7.350   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      34.987  -7.572   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      33.811 -11.223   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      27.140  -7.366   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      35.106  -6.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.566  -6.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.195  -7.350   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.390  -6.252   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1   10   11   14                                             
CONECT    3    1   18                                                       
CONECT    4    5    7   15                                                  
CONECT    5    6    4                                                       
CONECT    6    5    9                                                       
CONECT    7    8    4                                                       
CONECT    8    9    7   12                                                  
CONECT    9    8    6   10                                                  
CONECT   10    2    9                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11    8   17   19                                             
CONECT   13   11                                                            
CONECT   14    2                                                            
CONECT   15    4                                                            
CONECT   16   17   18                                                       
CONECT   17   16   12                                                       
CONECT   18   16    3                                                       
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0015340
HETATM    1  C1  UNL     1      -0.161  -0.999  -1.715  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.023  -0.826  -0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.684  -1.957   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.162  -1.655   0.457  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.864  -0.563  -0.215  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.028   0.764   0.499  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.068   1.894   0.115  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.859   1.313  -0.426  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.439   1.912  -0.671  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.573   0.947  -0.413  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.868   1.417  -0.375  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.959   0.609  -0.135  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.717  -0.735   0.075  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.789  -1.568   0.318  1.00  0.00           O  
HETATM   15  C14 UNL     1       2.444  -1.266   0.050  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.402  -0.443  -0.188  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.541   0.254   0.568  1.00  0.00           C  
HETATM   18  N1  UNL     1       0.448   0.828   1.540  1.00  0.00           N  
HETATM   19  H1  UNL     1       0.081  -0.212  -2.411  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.667  -1.764  -1.984  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.000  -1.642  -2.079  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.270  -2.165   1.341  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.469  -2.890  -0.250  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.429  -1.580   1.558  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.645  -2.660   0.213  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.736  -0.345  -1.255  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.955  -0.944  -0.237  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.154   0.665   1.601  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.037   1.215   0.211  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.491   2.642  -0.550  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.831   2.433   1.079  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.195   0.947  -1.425  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.627   2.766   0.036  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.621   2.284  -1.713  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.066   2.484  -0.542  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.977   0.994  -0.109  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.099  -1.720   1.275  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.233  -2.322   0.214  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.254   0.059   1.380  1.00  0.00           H  
HETATM   40  H22 UNL     1       0.750   0.118   2.210  1.00  0.00           H  
HETATM   41  H23 UNL     1       0.098   1.710   1.908  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   16   17
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   17   32
CONECT    9   10   33   34
CONECT   10   11   11   16
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   15
CONECT   14   37
CONECT   15   16   16   38
CONECT   17   18   39
CONECT   18   40   41
END

HMDB0015340
     RDKit          3D
Dezocine
 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.1608   -0.9991   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.8255   -0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6841   -1.9565    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.6552    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.5633   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.7644    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.8942    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.3125   -0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4390    1.9123   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    0.9471   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    1.4172   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    0.6092   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.7347    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -1.5680    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -1.2665    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -0.4426   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    0.2538    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4485    0.8283    1.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.2125   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.7638   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -1.6422   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -2.1653    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -2.8896   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -1.5797    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -2.6603    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.3448   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -0.9442   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.6651    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    1.2151    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.6416   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.4332    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    0.9468   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    2.7663    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    2.2836   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    2.4844   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    0.9939   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -1.7203    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -2.3215    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    0.0592    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    0.1175    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.7100    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 16  2  1  0
 17  2  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  1
 18 40  1  0
 18 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-13beta-Amino-5,6,7,8,9,10,11alpha,12-octahydro-5alpha-methyl-5,11-methanobenzocyclodecen-3-ol	ChEBI
Dezocina	ChEBI
Dezocinum	ChEBI
Dalgan	Kegg
(-)-13b-Amino-5,6,7,8,9,10,11a,12-octahydro-5a-methyl-5,11-methanobenzocyclodecen-3-ol	Generator
(-)-13Β-amino-5,6,7,8,9,10,11α,12-octahydro-5α-methyl-5,11-methanobenzocyclodecen-3-ol	Generator
(-5alpha, 11alpha,13S)-13-Amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-5,11-methanobenzocyclodecen-3-ol	HMDB
Dezocine hydrobromide, (5R-(5alpha,11alpha,13S*))-isomer	HMDB
Dezocine hydrobromide, (5S-(5alpha,11alpha,13*))-isomer	HMDB
Dezocine hydrobromide, (5alpha,11alpha,13*)-isomer	HMDB
Dezocine hydrobromide, (5alpha,11alpha,13S*)-isomer	HMDB
Dezocine, (5alpha,11alpha,13S*)-isomer	HMDB
13-Amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-5,11-methanobenzocyclodecenol	HMDB
5,11-Methanobenzocyclodecen-3-ol, 13-amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-, (5alpha,11alpha,13S*)	HMDB

Chemical Formula

C₁₆H₂₃NO

Average Molecular Weight

245.3599

Monoisotopic Molecular Weight

245.177964363

IUPAC Name

(1R,9S,15S)-15-amino-1-methyltricyclo[7.5.1.0²,⁷]pentadeca-2,4,6-trien-4-ol

Traditional Name

dezocina

CAS Registry Number

53648-55-8

SMILES

[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N

InChI Identifier

InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1

InChI Key

VTMVHDZWSFQSQP-VBNZEHGJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phenols (CHEBI:4474 )
primary amino compound (CHEBI:4474 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.014 g/L	Not Available
LogP	3.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.43	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	74.19 m³·mol⁻¹	ChemAxon
Polarizability	28.49 Å³	ChemAxon
Number of Rings	3	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]+	159.226	31661259
DarkChem	[M-H]-	156.259	31661259
DeepCCS	[M-2H]-	194.11	30932474
DeepCCS	[M+Na]+	169.225	30932474
AllCCS	[M+H]+	160.8	32859911
AllCCS	[M+H-H2O]+	157.1	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	165.2	32859911
AllCCS	[M-H]-	165.7	32859911
AllCCS	[M+Na-2H]-	165.7	32859911
AllCCS	[M+HCOO]-	165.9	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.	4.11 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2983 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	49.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1621.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	158.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	446.2 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	402.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	272.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1014.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	382.8 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	1002.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	336.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	243.2 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	53.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dezocine	[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	3490.4	Standard polar	33892256
Dezocine	[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	2412.7	Standard non polar	33892256
Dezocine	[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N	2298.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dezocine,1TMS,isomer #1	C[C@@]12CCCCC[C@@H](CC3=CC=C(O[Si](C)(C)C)C=C31)[C@@H]2N	2258.5	Semi standard non polar	33892256
Dezocine,1TMS,isomer #2	C[C@@]12CCCCC[C@@H](CC3=CC=C(O)C=C31)[C@@H]2N[Si](C)(C)C	2293.4	Semi standard non polar	33892256
Dezocine,2TMS,isomer #1	C[C@@]12CCCCC[C@@H](CC3=CC=C(O[Si](C)(C)C)C=C31)[C@@H]2N[Si](C)(C)C	2301.1	Semi standard non polar	33892256
Dezocine,2TMS,isomer #1	C[C@@]12CCCCC[C@@H](CC3=CC=C(O[Si](C)(C)C)C=C31)[C@@H]2N[Si](C)(C)C	2311.6	Standard non polar	33892256
Dezocine,2TMS,isomer #1	C[C@@]12CCCCC[C@@H](CC3=CC=C(O[Si](C)(C)C)C=C31)[C@@H]2N[Si](C)(C)C	2656.7	Standard polar	33892256
Dezocine,2TMS,isomer #2	C[C@@]12CCCCC[C@@H](CC3=CC=C(O)C=C31)[C@@H]2N([Si](C)(C)C)[Si](C)(C)C	2382.4	Semi standard non polar	33892256
Dezocine,2TMS,isomer #2	C[C@@]12CCCCC[C@@H](CC3=CC=C(O)C=C31)[C@@H]2N([Si](C)(C)C)[Si](C)(C)C	2505.8	Standard non polar	33892256
Dezocine,2TMS,isomer #2	C[C@@]12CCCCC[C@@H](CC3=CC=C(O)C=C31)[C@@H]2N([Si](C)(C)C)[Si](C)(C)C	2773.8	Standard polar	33892256
Dezocine,3TMS,isomer #1	C[C@@]12CCCCC[C@@H](CC3=CC=C(O[Si](C)(C)C)C=C31)[C@@H]2N([Si](C)(C)C)[Si](C)(C)C	2446.0	Semi standard non polar	33892256
Dezocine,3TMS,isomer #1	C[C@@]12CCCCC[C@@H](CC3=CC=C(O[Si](C)(C)C)C=C31)[C@@H]2N([Si](C)(C)C)[Si](C)(C)C	2461.9	Standard non polar	33892256
Dezocine,3TMS,isomer #1	C[C@@]12CCCCC[C@@H](CC3=CC=C(O[Si](C)(C)C)C=C31)[C@@H]2N([Si](C)(C)C)[Si](C)(C)C	2601.6	Standard polar	33892256
Dezocine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H]3CCCCC[C@](C)(C2=C1)[C@H]3N	2555.3	Semi standard non polar	33892256
Dezocine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@H]1[C@H]2CCCCC[C@]1(C)C1=CC(O)=CC=C1C2	2510.9	Semi standard non polar	33892256
Dezocine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H]1[C@H]2CCCCC[C@]1(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C2	2761.8	Semi standard non polar	33892256
Dezocine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H]1[C@H]2CCCCC[C@]1(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C2	2830.7	Standard non polar	33892256
Dezocine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@H]1[C@H]2CCCCC[C@]1(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C2	2913.9	Standard polar	33892256
Dezocine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([C@H]1[C@H]2CCCCC[C@]1(C)C1=CC(O)=CC=C1C2)[Si](C)(C)C(C)(C)C	2815.4	Semi standard non polar	33892256
Dezocine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([C@H]1[C@H]2CCCCC[C@]1(C)C1=CC(O)=CC=C1C2)[Si](C)(C)C(C)(C)C	3019.2	Standard non polar	33892256
Dezocine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([C@H]1[C@H]2CCCCC[C@]1(C)C1=CC(O)=CC=C1C2)[Si](C)(C)C(C)(C)C	2968.1	Standard polar	33892256
Dezocine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H]3CCCCC[C@](C)(C2=C1)[C@H]3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.9	Semi standard non polar	33892256
Dezocine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H]3CCCCC[C@](C)(C2=C1)[C@H]3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3152.2	Standard non polar	33892256
Dezocine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H]3CCCCC[C@](C)(C2=C1)[C@H]3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2906.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dezocine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gbi-0390000000-4fb07f506db70b0c7838	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dezocine GC-MS (1 TMS) - 70eV, Positive	splash10-022i-3092000000-7f50e64f2ad9db7a8e5c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dezocine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dezocine 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 - Dezocine 10V, Positive-QTOF	splash10-002b-0090000000-d9dabb60a74ab655d218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 20V, Positive-QTOF	splash10-002b-0190000000-2b145fb3023a36bd2494	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 40V, Positive-QTOF	splash10-0a4l-9870000000-4fc719e20315afc3245f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 10V, Negative-QTOF	splash10-0006-0090000000-a5f27e1a37941ab0555d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 20V, Negative-QTOF	splash10-0006-0090000000-cb7990cb629b70150f27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 40V, Negative-QTOF	splash10-0gdi-0490000000-eae46a1e3c230f7ed076	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 10V, Positive-QTOF	splash10-0002-0090000000-d7cdec1563386ebf5cbb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 20V, Positive-QTOF	splash10-004i-0190000000-95067ae5e2f286647ff0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 40V, Positive-QTOF	splash10-03g3-4960000000-f756135b9c6d404f0f79	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 10V, Negative-QTOF	splash10-0006-0090000000-b87f9f9b4d097e0a1848	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 20V, Negative-QTOF	splash10-0006-0090000000-b87f9f9b4d097e0a1848	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dezocine 40V, Negative-QTOF	splash10-052f-0590000000-17256ea206b9a3eae5e9	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Dezocine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01209	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01209	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01209

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2297867

KEGG Compound ID

C08010

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dezocine

METLIN ID

Not Available

PubChem Compound

3033053

PDB ID

Not Available

ChEBI ID

4474

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Mu-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Receptor for beta-endorphin
Gene Name:: OPRM1
Uniprot ID:: P35372
Molecular weight:: 44778.9

References

Picker MJ: Discriminative stimulus effects of the mixed-opioid agonist/antagonist dezocine: cross-substitution by mu and delta opioid agonists. J Pharmacol Exp Ther. 1997 Dec;283(3):1009-17. [PubMed:9399970 ]
Barrett AC, Cook CD, Terner JM, Craft RM, Picker MJ: Importance of sex and relative efficacy at the mu opioid receptor in the development of tolerance and cross-tolerance to the antinociceptive effects of opioids. Psychopharmacology (Berl). 2001 Nov;158(2):154-64. [PubMed:11702089 ]
Cook CD, Barrett AC, Roach EL, Bowman JR, Picker MJ: Sex-related differences in the antinociceptive effects of opioids: importance of rat genotype, nociceptive stimulus intensity, and efficacy at the mu opioid receptor. Psychopharmacology (Berl). 2000 Jul;150(4):430-42. [PubMed:10958085 ]
Gharagozlou P, Demirci H, David Clark J, Lameh J: Activity of opioid ligands in cells expressing cloned mu opioid receptors. BMC Pharmacol. 2003 Jan 4;3:1. Epub 2003 Jan 4. [PubMed:12513698 ]
Morgan D, Cook CD, Smith MA, Picker MJ: An examination of the interactions between the antinociceptive effects of morphine and various mu-opioids: the role of intrinsic efficacy and stimulus intensity. Anesth Analg. 1999 Feb;88(2):407-13. [PubMed:9972766 ]
Jacobs AM, Youngblood F: Opioid receptor affinity for agonist-antagonist analgesics. J Am Podiatr Med Assoc. 1992 Oct;82(10):520-4. [PubMed:1361946 ]

Enzyme Details

2. Kappa-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Receptor for dynorphins. May play a role in arousal and regulation of autonomic and neuroendocrine functions
Gene Name:: OPRK1
Uniprot ID:: P41145
Molecular weight:: 42644.7

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Gharagozlou P, Hashemi E, DeLorey TM, Clark JD, Lameh J: Pharmacological profiles of opioid ligands at kappa opioid receptors. BMC Pharmacol. 2006 Jan 25;6:3. [PubMed:16433932 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Dezocine (HMDB0015340)

MOL for HMDB0015340 (Dezocine)

3D MOL for HMDB0015340 (Dezocine)

3D SDF for HMDB0015340 (Dezocine)

3D-SDF for HMDB0015340 (Dezocine)

PDB for HMDB0015340 (Dezocine)

3D PDB for HMDB0015340 (Dezocine)

SMILES for HMDB0015340 (Dezocine)

INCHI for HMDB0015340 (Dezocine)

Structure for HMDB0015340 (Dezocine)

3D Structure for HMDB0015340 (Dezocine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References