NP-MRD: Showing NP-Card for 21-hydroxypregna-4,6-diene-3,12,20-trione (NP0032609)

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Record Information

Version

2.0

Created at

2021-06-19 23:22:11 UTC

Updated at

2021-06-30 00:01:54 UTC

NP-MRD ID

NP0032609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-hydroxypregna-4,6-diene-3,12,20-trione

Provided By

JEOL Database JEOL Logo

Description

CHEMBL216149, also known as 21-HPD trione, belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. 21-hydroxypregna-4,6-diene-3,12,20-trione is found in Nerium oleander. 21-hydroxypregna-4,6-diene-3,12,20-trione was first documented in 2007 (Bai, L., et al.). Based on a literature review very few articles have been published on CHEMBL216149.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101223D          

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     RDKit          3D

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  Mrv1652306202101223D          

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   -2.7476   -3.6952    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -3.4944   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -5.7760    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 15  1  0  0  0  0
  6  5  1  0  0  0  0
  7 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 11 10  2  0  0  0  0
 16 17  1  6  0  0  0
 16 15  1  0  0  0  0
  7 32  1  6  0  0  0
 16 10  1  0  0  0  0
  2  1  1  6  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  1  0  0  0
 14 12  1  0  0  0  0
  6 31  1  1  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
 16  6  1  0  0  0  0
 22 24  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  2  0  0  0  0
  9  8  2  0  0  0  0
 24 25  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  1  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 11 35  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
  9 34  1  0  0  0  0
  8 33  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1

> <INCHI_KEY>
BORCINXYCLOGNE-QPQISGKWSA-N

> <FORMULA>
C21H26O4

> <MOLECULAR_WEIGHT>
342.435

> <EXACT_MASS>
342.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69752033329012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.302151336666667

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.525604698235693

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.863722854383806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2955897419385787

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
96.2173

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.5737   -1.7899   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.2824    0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3427   -0.5071    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.9675    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.8321   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.7227    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1779    0.9481    0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1342    1.8414    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    3.1797    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    3.9153    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    5.2465    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    6.0541   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    7.2756    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    5.3564   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.8954   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    3.1159   -0.3864 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8740    2.9620   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.3051    1.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8389   -1.2126    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -2.4811    2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -2.4136    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884   -3.7600    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -4.6040    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -4.0244    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -5.4138    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -2.3703   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -0.9803   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -2.4307   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    1.3211   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6343   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    1.9382    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.6405   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    1.3775    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    3.7509    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    5.8110    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    5.8719   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    5.4507   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    3.4208   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    3.8621    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    2.4652   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    2.3826   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    3.9329   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.0443    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.7788    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   -1.4395    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -3.3709    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -2.4977    3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.1416    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -3.6952    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -3.4944   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -5.7760    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  7  1  0
 19 20  1  0
 20 21  1  0
 14 15  1  0
  6  5  1  0
  7 18  1  0
  2  3  1  0
  3  5  1  0
 12 11  1  0
 12 13  2  0
 11 10  2  0
 16 17  1  6
 16 15  1  0
  7 32  1  6
 16 10  1  0
  2  1  1  6
 21  2  1  0
 21 22  1  0
 18 19  1  0
 18 43  1  1
 14 12  1  0
  6 31  1  1
  2 18  1  0
  3  4  2  0
 16  6  1  0
 22 24  1  0
 10  9  1  0
 22 23  2  0
  9  8  2  0
 24 25  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  1
 14 36  1  0
 14 37  1  0
 11 35  1  0
 15 38  1  0
 15 39  1  0
  9 34  1  0
  8 33  1  0
  5 29  1  0
  5 30  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.574  -1.790  -0.735  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.088  -1.282   0.562  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.343  -0.507   0.194  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.466  -0.968   0.386  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.130   0.832  -0.506  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.137   1.723   0.269  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.178   0.948   0.615  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.134   1.841   1.357  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.067   3.180   1.329  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.076   3.915   0.559  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.981   5.247   0.717  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.013   6.054  -0.026  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.014   7.276   0.110  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.959   5.356  -0.970  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.163   3.895  -0.585  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.165   3.116  -0.386  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.874   2.962  -1.753  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.769  -0.305   1.403  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.839  -1.213   1.990  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.055  -2.481   2.359  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.293  -2.414   1.593  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.688  -3.760   0.995  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.147  -4.604   0.657  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.174  -4.024   0.773  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.415  -5.414   0.585  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.481  -2.370  -0.540  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.847  -0.980  -1.417  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.117  -2.431  -1.296  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.108   1.321  -0.570  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.791   0.634  -1.526  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.633   1.938   1.231  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.695   0.641  -0.300  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.939   1.377   1.922  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.793   3.751   1.905  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.620   5.811   1.388  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.925   5.872  -0.932  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.566   5.451  -1.987  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.780   3.421  -1.358  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.748   3.862   0.345  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.228   2.465  -2.484  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.800   2.383  -1.681  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.154   3.933  -2.177  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.165   0.044   2.259  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.322  -0.779   2.871  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.621  -1.440   1.257  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.652  -3.371   2.135  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.856  -2.498   3.438  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.071  -2.142   2.319  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.748  -3.695   1.643  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.504  -3.494  -0.123  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.603  -5.776   0.177  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   21   18                                             
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   29   30                                             
CONECT    6    7    5   31   16                                             
CONECT    7    8    6   18   32                                             
CONECT    8    7    9   33                                                  
CONECT    9   10    8   34                                                  
CONECT   10   11   16    9                                                  
CONECT   11   12   10   35                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   15   12   36   37                                             
CONECT   15   14   16   38   39                                             
CONECT   16   17   15   10    6                                             
CONECT   17   16   40   41   42                                             
CONECT   18    7   19   43    2                                             
CONECT   19   20   18   44   45                                             
CONECT   20   19   21   46   47                                             
CONECT   21   20    2   22   48                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   49   50                                             
CONECT   25   24   51                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    0.5737   -1.7899   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.2824    0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3427   -0.5071    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.9675    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.8321   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.7227    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1779    0.9481    0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1342    1.8414    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    3.1797    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    3.9153    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    5.2465    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    6.0541   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    7.2756    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    5.3564   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.8954   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    3.1159   -0.3864 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8740    2.9620   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.3051    1.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8389   -1.2126    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -2.4811    2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -2.4136    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884   -3.7600    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -4.6040    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -4.0244    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -5.4138    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -2.3703   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -0.9803   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -2.4307   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    1.3211   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6343   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    1.9382    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.6405   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    1.3775    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    3.7509    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    5.8110    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    5.8719   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    5.4507   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    3.4208   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    3.8621    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    2.4652   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    2.3826   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    3.9329   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.0443    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.7788    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   -1.4395    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -3.3709    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -2.4977    3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.1416    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -3.6952    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -3.4944   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -5.7760    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  7  1  0
 19 20  1  0
 20 21  1  0
 14 15  1  0
  6  5  1  0
  7 18  1  0
  2  3  1  0
  3  5  1  0
 12 11  1  0
 12 13  2  0
 11 10  2  0
 16 17  1  6
 16 15  1  0
  7 32  1  6
 16 10  1  0
  2  1  1  6
 21  2  1  0
 21 22  1  0
 18 19  1  0
 18 43  1  1
 14 12  1  0
  6 31  1  1
  2 18  1  0
  3  4  2  0
 16  6  1  0
 22 24  1  0
 10  9  1  0
 22 23  2  0
  9  8  2  0
 24 25  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  1
 14 36  1  0
 14 37  1  0
 11 35  1  0
 15 38  1  0
 15 39  1  0
  9 34  1  0
  8 33  1  0
  5 29  1  0
  5 30  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₄

Average Mass

342.4350 Da

Monoisotopic Mass

342.18311 Da

IUPAC Name

(1S,2R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

Traditional Name

(1S,2R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-diene-5,16-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1

InChI Key

BORCINXYCLOGNE-QPQISGKWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nerium oleander	JEOL database	Bai, L., et al, J. Nat. Prod. 70, 14 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxosteroid
Oxosteroid
12-oxosteroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic ketone
Ketone
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.3	ALOGPS
logP	2.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.22 m³·mol⁻¹	ChemAxon
Polarizability	37.7 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17262699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16104852

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bai, L., et al. (2007). Bai, L., et al, J. Nat. Prod. 70, 14 (2007) . J. Nat. Prod..

Showing NP-Card for 21-hydroxypregna-4,6-diene-3,12,20-trione (NP0032609)

MOL for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

3D MOL for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

3D SDF for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

3D-SDF for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

PDB for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

3D PDB for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

SMILES for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

INCHI for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

Structure for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)

3D Structure for NP0032609 (21-hydroxypregna-4,6-diene-3,12,20-trione)