NP-MRD: Showing NP-Card for 7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione (NP0216158)

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Record Information

Version

2.0

Created at

2022-09-05 16:00:29 UTC

Updated at

2022-09-05 16:00:29 UTC

NP-MRD ID

NP0216158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione

Description

7A-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4,4a,5,6,7,7a,8,11,11a,12,12b-tetradecahydrotetraphene-8,11-dione belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione is found in Phyllosticta spinarum. 7A-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4,4a,5,6,7,7a,8,11,11a,12,12b-tetradecahydrotetraphene-8,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516212D          

 26 29  0  0  0  0            999 V2000
    5.8498    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  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  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7119    1.9585   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    0.7440    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.1689    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.0952   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.7180   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.6488   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -0.9427   -0.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6507   -2.4624   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.7172    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.3747    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    1.0147    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    0.4777    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.1794    0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7292    1.0495    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.2116   -0.9053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7723    0.3565   -2.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.5926   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    1.0853   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    0.3621    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    1.0929    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.7137    1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -0.5003    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -1.2275    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.8172    1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.2319   -0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9647   -1.7890   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    2.9042   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.9855   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    2.0908   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    1.1737    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    0.4527    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    2.1514    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.8928   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    0.5074   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -1.7871   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.1836   -2.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.4850   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.2700   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -2.6154    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -2.9993   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -2.7841    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    2.1372    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.8766    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    1.3341    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -0.1904    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -0.9408    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.0133   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.2946    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    0.0243   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.8574   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993    2.1711    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    0.0405    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.6367    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -1.8846   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -2.5845    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.1736   -1.4312 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  6
  7 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 19  2  0
 19 20  1  0
 20 21  1  0
 19 17  1  0
 17 18  2  0
 17 15  1  0
 15 16  1  6
 15 14  1  0
 13  2  1  0
 14 10  1  0
  9  7  1  0
 15 25  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 13 46  1  1
 12 44  1  0
 12 45  1  0
 11 42  1  0
 11 43  1  0
 26 55  1  0
 26 56  1  0
 25 54  1  6
 22 53  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 16 49  1  0
 14 47  1  0
 14 48  1  0
M  END


  Mrv1533004191516212D          

 26 29  0  0  0  0            999 V2000
    5.8498    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  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  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C1CCC1=C2CC2C(=O)C=C(CO)C(=O)C2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-20(2)7-4-8-21(3)15-10-16-17(24)9-14(12-23)19(25)22(16,26)11-13(15)5-6-18(20)21/h9,16,18,23,26H,4-8,10-12H2,1-3H3

> <INCHI_KEY>
WGXULZLINXZVON-UHFFFAOYSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.073454161941484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4,4a,5,6,7,7a,8,11,11a,12,12b-tetradecahydrotetraphene-8,11-dione

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.9820586393333324

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.876901614278136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.529911667492986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8356123828400515

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.11559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1H-tetraphene-8,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.920   2.178   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.423   3.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.870  -0.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.691   1.352   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.699   0.188   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.838   3.389   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   12                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₄

Average Mass

358.4780 Da

Monoisotopic Mass

358.21441 Da

IUPAC Name

7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4,4a,5,6,7,7a,8,11,11a,12,12b-tetradecahydrotetraphene-8,11-dione

Traditional Name

7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1H-tetraphene-8,11-dione

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C1CCC1=C2CC2C(=O)C=C(CO)C(=O)C2(O)C1

InChI Identifier

InChI=1S/C22H30O4/c1-20(2)7-4-8-21(3)15-10-16-17(24)9-14(12-23)19(25)22(16,26)11-13(15)5-6-18(20)21/h9,16,18,23,26H,4-8,10-12H2,1-3H3

InChI Key

WGXULZLINXZVON-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
Phyllosticta spinarum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
18-oxosteroid
Oxosteroid
Anthraquinone
1,4-anthraquinone
Cyclohexenone
Tertiary alcohol
Ketone
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
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	3.25	ALOGPS
logP	2.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	-2.8	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	101.12 m³·mol⁻¹	ChemAxon
Polarizability	40.07 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione (NP0216158)

MOL for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

3D MOL for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

3D SDF for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

3D-SDF for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

PDB for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

3D PDB for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

SMILES for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

INCHI for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

Structure for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)

3D Structure for NP0216158 (7a-hydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-2,3,4a,5,6,7,11a,12-octahydro-1h-tetraphene-8,11-dione)