NP-MRD: Showing NP-Card for pregn-5-ene-3β,20α-diol (NP0153352)

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Record Information

Version

2.0

Created at

2022-09-02 09:59:55 UTC

Updated at

2022-09-02 09:59:55 UTC

NP-MRD ID

NP0153352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pregn-5-ene-3β,20α-diol

Description

Pregn-5-ene-3beta,20alpha-diol, also known as pregn-5-ene-3β,20α-diol or 20 alpha-dihydropregnenolone, belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Thus, pregn-5-ene-3beta,20alpha-diol is considered to be a steroid. pregn-5-ene-3β,20α-diol is found in Periploca sepium. pregn-5-ene-3β,20α-diol was first documented in 1970 (PMID: 4392955). Based on a literature review very few articles have been published on Pregn-5-ene-3beta,20alpha-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.7648    0.7753    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -0.1855    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8337   -0.8068   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    0.6050    0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3718    1.5568   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    1.3965   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.8765   -0.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1523    0.3033   -0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9089    1.2226   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    0.6779   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.0514   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -0.5193   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    0.0667   -0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4210   -0.4371   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -0.1634    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    0.1586    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -0.4319    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3758   -1.9364    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    0.0651    0.4783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0352   -0.9105    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.5032    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -0.1719    0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2902   -1.3625   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.3993    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    0.7331    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.8091    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.9285    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.8309   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    1.2466    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    2.6108   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    1.3077   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    2.3905   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.7004   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    1.6643    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -0.6808   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.2017   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983    2.2736   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.9062   -2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -0.0851   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.6041   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825    1.1718   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0376    0.1703   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639    0.5085    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550   -1.1995    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    1.2530    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.2346    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -2.3078    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -2.4719   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728   -2.1788    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    1.0296    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.9274    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.9819    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.3559    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.3316    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -1.9850   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -1.1214   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -2.0387   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
  3 28  1  0
  4 29  1  1
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  6
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END


  Mrv1652309022211592D          

 23 26  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0153352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
QAAQQTDJEXMIMF-YZXCLFAISA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.501

> <EXACT_MASS>
318.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.737390255059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.3738576510000007

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.003403382770166

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8871933758777709

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
94.7848

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    4    7   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Value	Source
Pregn-5-ene-3b,20a-diol	Generator
Pregn-5-ene-3β,20α-diol	Generator
5-Pregnene-3,20-diol, (3beta)-isomer	MeSH
20 alpha-Dihydropregnenolone	MeSH
5-Pregnene-3,20-diol	MeSH
5-Pregnene-3,20-diol, (3alpha,20alpha)-isomer	MeSH
5-Pregnene-3beta,20alpha-diol	MeSH
20 beta-Dihydropregnenolone	MeSH
5-Pregnene-3,20-diol, (3beta,20beta)-isomer	MeSH

Chemical Formula

C₂₁H₃₄O₂

Average Mass

318.5010 Da

Monoisotopic Mass

318.25588 Da

IUPAC Name

(1S,2R,5S,10S,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10S,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

QAAQQTDJEXMIMF-YZXCLFAISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Periploca sepium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030205 )

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	4.07	ALOGPS
logP	3.37	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.78 m³·mol⁻¹	ChemAxon
Polarizability	38.74 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

85008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuhn NJ, Briley MS: The roles of pregn-5-ene-3 beta, 20 alpha-diol and 20 alpha-hydroxy steroid dehydrogenase in the control of progesterone synthesis preceding parturition and lactogenesis in the rat. Biochem J. 1970 Apr;117(2):193-201. doi: 10.1042/bj1170193. [PubMed:4392955 ]
LOTUS database [Link]

Showing NP-Card for pregn-5-ene-3β,20α-diol (NP0153352)

MOL for NP0153352 (pregn-5-ene-3β,20α-diol)

3D MOL for NP0153352 (pregn-5-ene-3β,20α-diol)

3D SDF for NP0153352 (pregn-5-ene-3β,20α-diol)

3D-SDF for NP0153352 (pregn-5-ene-3β,20α-diol)

PDB for NP0153352 (pregn-5-ene-3β,20α-diol)

3D PDB for NP0153352 (pregn-5-ene-3β,20α-diol)

SMILES for NP0153352 (pregn-5-ene-3β,20α-diol)

INCHI for NP0153352 (pregn-5-ene-3β,20α-diol)

Structure for NP0153352 (pregn-5-ene-3β,20α-diol)

3D Structure for NP0153352 (pregn-5-ene-3β,20α-diol)