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Showing NP-Card for 5b-Cholestane-3a,7a,12a,25-tetrol (NP0334074)

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Record Information
Version2.0
Created at2024-09-09 22:04:14 UTC
Updated at2024-09-09 22:04:15 UTC
NP-MRD IDNP0334074
Secondary Accession NumbersNone
Natural Product Identification
Common Name5b-Cholestane-3a,7a,12a,25-tetrol
Description5B-Cholestane-3a,7a,12a,25-tetrol is an intermediates in the bile acid synthetic pathway, and is secreted into the bile and urine following glucuronidation and does not undergo enterohepatic circulation. In cerebrotendinous xanthomatosis (CTX), a bile acid synthesis disorder caused by sterol 27-hydroxylase (CYP27) deficiency, early intermediates and cholestanol accumulate in a variety of tissues, and glucuronides of 25-hydroxylated bile alcohols are released in bile, blood, and urine. Bile acid synthesis from cholesterol is tightly regulated via a feedback mechanism mediated by the farnesoid X receptor (FXR), a nuclear receptor activated by bile acids. Synthesis via the classic pathway is initiated by a series of cholesterol ring modifications and followed by the side chain cleavage. The enhanced cholesterol 7a-hydroxylase (CYP7A1) expression in CYP27 deficiency may be the result of decreased flux of bile acids and bile alcohols into the liver, while production of FXR-activating 5b-Cholestane-3a,7a,12a,25-tetrol is increased. (PMID 15145977 ) [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)


  Mrv2104 05252300362D          

 40 43  0  0  1  0            999 V2000
    0.7294    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    0.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8418    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2287    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7494    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    3.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
 26  4  1  1  0  0  0
 27  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
 16  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 20  9  1  0  0  0  0
 10 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 25  1  0  0  0  0
 26 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 17 14  1  0  0  0  0
 22 14  1  0  0  0  0
 21 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 32  1  6  0  0  0
 16 19  1  0  0  0  0
 17 33  1  6  0  0  0
 26 17  1  0  0  0  0
 18 34  1  6  0  0  0
 18 28  1  0  0  0  0
 19 35  1  0  0  0  0
 27 19  1  0  0  0  0
 20 36  1  1  0  0  0
 24 20  1  0  0  0  0
 20 27  1  0  0  0  0
 21 37  1  1  0  0  0
 24 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 38  1  6  0  0  0
 24 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 39  1  6  0  0  0
 27 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 40  1  6  0  0  0
 25 31  1  0  0  0  0
M  END
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3D MOL for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)

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3D SDF for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)

  Mrv2104 05252300362D          

 40 43  0  0  1  0            999 V2000
    0.7294    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    0.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8418    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2287    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7494    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    3.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
 26  4  1  1  0  0  0
 27  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
 16  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 20  9  1  0  0  0  0
 10 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 25  1  0  0  0  0
 26 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 17 14  1  0  0  0  0
 22 14  1  0  0  0  0
 21 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 32  1  6  0  0  0
 16 19  1  0  0  0  0
 17 33  1  6  0  0  0
 26 17  1  0  0  0  0
 18 34  1  6  0  0  0
 18 28  1  0  0  0  0
 19 35  1  0  0  0  0
 27 19  1  0  0  0  0
 20 36  1  1  0  0  0
 24 20  1  0  0  0  0
 20 27  1  0  0  0  0
 21 37  1  1  0  0  0
 24 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 38  1  6  0  0  0
 24 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 39  1  6  0  0  0
 27 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 40  1  6  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCCC(C)(C)O)C1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])C[C@]([H])(O)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19?,20+,21+,22-,23+,24+,26-,27+/m1/s1

> <INCHI_KEY>
NTIXPPFPXLYJCT-UXEOZBNGSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.677

> <EXACT_MASS>
436.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.19869843405153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol

> <JCHEM_LOGP>
3.5077779629999988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530768466611097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963399055959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12586972084882106

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.71059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)
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PDB for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       1.362   6.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.105   8.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.376   6.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.290   4.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.594   5.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.690   6.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   4.882   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.298   2.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.573   1.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.322   4.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.215   5.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.806   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.853   1.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.344   0.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.774   4.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.781   5.093   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.337   1.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.845   2.572   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.726   3.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.789   2.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.297   3.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.828   0.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.258   5.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.305   2.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.160   7.103   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.813   3.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.266   3.927   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.361   2.301   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.835  -0.418   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.735   6.553   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.944   8.048   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -0.164   6.309   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.860   0.217   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      11.838   3.749   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.214   3.587   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.782   3.656   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.821   1.937   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.351  -0.689   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.251   6.282   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.312   1.030   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   11                                                       
CONECT    7    6   16                                                       
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   12   18                                                       
CONECT   11    6   25                                                       
CONECT   12   10   26                                                       
CONECT   13   17   18                                                       
CONECT   14   17   22                                                       
CONECT   15   21   23                                                       
CONECT   16    1    7   32   19                                             
CONECT   17   13   14   33   26                                             
CONECT   18   10   13   34   28                                             
CONECT   19    8   16   35   27                                             
CONECT   20    9   36   24   27                                             
CONECT   21   15   37   24   26                                             
CONECT   22   14   38   24   29                                             
CONECT   23   15   39   27   30                                             
CONECT   24   20   21   22   40                                             
CONECT   25    2    3   11   31                                             
CONECT   26    4   12   17   21                                             
CONECT   27    5   19   20   23                                             
CONECT   28   18                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   25                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)
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SMILES for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)
[H][C@@](C)(CCCC(C)(C)O)C1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])C[C@]([H])(O)[C@@]12C
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INCHI for NP0334074 (5b-Cholestane-3a,7a,12a,25-tetrol)
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19?,20+,21+,22-,23+,24+,26-,27+/m1/s1
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SynonymsNot Available
Chemical FormulaC27H48O4
Average Mass436.6770 Da
Monoisotopic Mass436.35526 Da
IUPAC Name(3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol
Traditional Name(3aS,3bR,4R,5aS,7R,9aR,9bS,11S,11aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCC(C)(C)O)C1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])C[C@]([H])(O)[C@@]12C
InChI Identifier
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19?,20+,21+,22-,23+,24+,26-,27+/m1/s1
InChI KeyNTIXPPFPXLYJCT-UXEOZBNGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassVitamin D and derivatives  
Direct ParentVitamin D and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Cholesterol-skeleton
    • 

  • Cholesterol
    • 

  • Cholestane-skeleton
    • 

  • 7-hydroxysteroid
    • 

  • 7-alpha-hydroxysteroid
    • 

  • 3-alpha-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.51ChemAxon
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.71 m³·mol⁻¹ChemAxon
Polarizability53.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References