NP-MRD: Showing NP-Card for 1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione (NP0260672)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 02:54:09 UTC

Updated at

2022-09-08 02:54:09 UTC

NP-MRD ID

NP0260672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione

Description

14-Hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,13-dione 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. 1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione is found in Cipadessa baccifera. 14-Hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,13-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512442D          

 25 28  0  0  0  0            999 V2000
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  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
    2.0630   -1.4167    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  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  0  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  0  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  0  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  0  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  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.7478    1.2758   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    0.0277   -0.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8508    0.2550    0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -0.5308   -0.5297 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8441   -0.7014   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -1.9288    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -2.7153    0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.2170    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -1.1043   -0.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3066   -0.6441    0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2683   -1.6784    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.9901    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.4486    1.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0247    0.9436    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    0.0500    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.4346    1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -0.2249   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -0.3348   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.5718   -0.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5992    1.9917   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    0.1509   -0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0693    1.2238   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    1.2735   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    0.0548    0.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3285    0.0481    1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    1.1858   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    1.3404   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    2.2035   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.7473   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    0.2871    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -0.7487   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -2.3445    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -3.1706    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.2481   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.1259    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -2.5283    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -2.1067    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -1.5251    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.0446    2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    1.1197    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    0.8863    2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    2.0201    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1457   -1.2176   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    0.5095   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.3923   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.0135   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.7507   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    2.1269   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    2.0313   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -0.6016   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    2.2092   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    1.2332   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    1.9632    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.8467   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.0805    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -0.8265    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    0.9456    1.9902 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  6
  4  6  1  0
  6  7  2  0
  6  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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24  4  1  0
 24  9  1  0
 21 10  1  0
 19 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  1
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  1
 14 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  6
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv1533004171512442D          

 25 28  0  0  0  0            999 V2000
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  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
    2.0630   -1.4167    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  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  0  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  0  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  0  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  0  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  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1(O)C(=O)CC2C3CCC4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h12-13,15-17,22,25H,4-11H2,1-3H3

> <INCHI_KEY>
MLBDNAYMBYXPHR-UHFFFAOYSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63843885029181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,13-dione

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5501234576666674

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.872022358378416

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847581855616724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.205368010523311

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
94.74299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.219  -3.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.688  -6.367   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  O   UNK     0       5.839  -6.183   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   25  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    6   24                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    4    9   25                                             
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Mass

348.4830 Da

Monoisotopic Mass

348.23006 Da

IUPAC Name

14-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,13-dione

Traditional Name

14-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,13-dione

CAS Registry Number

Not Available

SMILES

CC(O)C1(O)C(=O)CC2C3CCC4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h12-13,15-17,22,25H,4-11H2,1-3H3

InChI Key

MLBDNAYMBYXPHR-UHFFFAOYSA-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
Cipadessa baccifera	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-oxosteroid
17-hydroxysteroid
Oxosteroid
16-oxosteroid
Hydroxysteroid
Acyloin
Cyclic alcohol
Tertiary alcohol
1,2-diol
Cyclic ketone
Secondary alcohol
Ketone
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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	2.65	ALOGPS
logP	2.55	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.74 m³·mol⁻¹	ChemAxon
Polarizability	39.64 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20979922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione (NP0260672)

MOL for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

3D MOL for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

3D SDF for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

3D-SDF for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

PDB for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

3D PDB for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

SMILES for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

INCHI for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

Structure for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)

3D Structure for NP0260672 (1-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthrene-2,7-dione)