NP-MRD: Showing NP-Card for 3a,20b-Pregnanediol (NP0086884)

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Record Information

Version

2.0

Created at

2022-05-11 16:33:43 UTC

Updated at

2022-05-11 16:33:43 UTC

NP-MRD ID

NP0086884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,20b-Pregnanediol

Description

3A,20b-Pregnanediol 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. 3A,20b-Pregnanediol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

11-cis-Retinaldehyde.mol
  Mrv0541 02231219232D          

 26 29  0  0  0  0            999 V2000
   -2.3522   -1.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6763    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.0569    0.6369   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.2710    0.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9808    1.3629    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -0.4362    0.4671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4994   -1.7365   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -1.6674   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.9429   -0.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0005   -0.4529   -0.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984   -1.6097   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.1045   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.2491   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9105    0.5898   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    0.0344   -0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5827   -1.0116   -0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -0.4439    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -0.6670    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.3457    0.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4886    1.7115    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.0113    0.8069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1625    1.0837    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.7920    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.2515    0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1309    1.2940   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280    0.1973   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471    1.7447   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.4082   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992   -0.4486    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    2.1716    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -0.7771    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -2.6353    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -1.8187   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -1.1601   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -2.6816   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -1.5354    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.3470   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.9620   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -2.4415   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.8494   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -0.9757   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.9998   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270    0.3022   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.7195   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    0.8012    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   -0.6707   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.4149    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    0.2523    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -0.6500    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.6889    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    2.0417    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.7661    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    2.4980    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -0.8927    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    1.1358    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    2.1054    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    1.6896    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.0002    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.9266   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    2.0309   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    1.9033   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  4 22  1  0
 22 23  1  6
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
 22  7  1  0
 17 19  1  0
  8  7  1  0
 17 11  1  0
  7 34  1  1
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  1
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 21 55  1  0
 21 56  1  0
 20 53  1  0
 20 54  1  0
 19 52  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  0
 12 42  1  0
 13 43  1  1
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
M  END

11-cis-Retinaldehyde.mol
  Mrv0541 02231219232D          

 26 29  0  0  0  0            999 V2000
   -2.3522   -1.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6763    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14?,15+,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
YWYQTGBBEZQBGO-TUSLFBNQSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.5093

> <EXACT_MASS>
320.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29618158377372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.779437132333335

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.003403432454316

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8743411554850261

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.93479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a,20b-pregnanediol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 11-cis-Retinaldehyde.mol                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.391  -3.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.391  -1.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.057  -0.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.057  -3.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.723  -3.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.390  -3.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.944  -3.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.944  -1.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.278  -0.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.742  -1.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.647   0.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.742   1.271   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.218   2.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.129   3.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.278   0.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.278   2.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.944   1.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.390   0.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.390  -0.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.723  -1.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.723   0.025   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.725  -3.825   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.725   3.056   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.390  -2.285   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.944   0.025   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.278  -2.285   0.000  0.00  0.00           H+0
CONECT    1    2    4   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   25                                             
CONECT    9    8   10   15   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13                                                            
CONECT   15   12    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    8   20   24                                             
CONECT   20   19    3    5   21                                             
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23   13                                                            
CONECT   24   19                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-alpha,20-beta-Pregnanediol	HMDB

Chemical Formula

C₂₁H₃₆O₂

Average Mass

320.5093 Da

Monoisotopic Mass

320.27153 Da

IUPAC Name

(1S,2S,5R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

3a,20b-pregnanediol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14?,15+,16-,17+,18-,19-,20-,21+/m0/s1

InChI Key

YWYQTGBBEZQBGO-TUSLFBNQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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-alpha-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.35	ALOGPS
logP	3.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.87	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	93.93 m³·mol⁻¹	ChemAxon
Polarizability	39.3 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

HMDB0002156

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022872

KNApSAcK ID

Not Available

Chemspider ID

107182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pregnanediol

METLIN ID

6515

PubChem Compound

120059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3a,20b-Pregnanediol (NP0086884)

MOL for NP0086884 (3a,20b-Pregnanediol)

3D MOL for NP0086884 (3a,20b-Pregnanediol)

3D SDF for NP0086884 (3a,20b-Pregnanediol)

3D-SDF for NP0086884 (3a,20b-Pregnanediol)

PDB for NP0086884 (3a,20b-Pregnanediol)

3D PDB for NP0086884 (3a,20b-Pregnanediol)

SMILES for NP0086884 (3a,20b-Pregnanediol)

INCHI for NP0086884 (3a,20b-Pregnanediol)

Structure for NP0086884 (3a,20b-Pregnanediol)

3D Structure for NP0086884 (3a,20b-Pregnanediol)