Np mrd loader

Showing NP-Card for Physapruin B (NP0335773)

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Record Information
Version2.0
Created at2024-09-11 03:10:09 UTC
Updated at2024-09-11 03:10:09 UTC
NP-MRD IDNP0335773
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhysapruin B
DescriptionPhysapruin B belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review very few articles have been published on Physapruin B.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335773 (Physapruin B)


  Mrv2104 05262305422D          

 43 47  0  0  0  0            999 V2000
    0.7666    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -0.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -2.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
Download

3D MOL for NP0335773 (Physapruin B)

Download
3D SDF for NP0335773 (Physapruin B)

  Mrv2104 05262305422D          

 43 47  0  0  0  0            999 V2000
    0.7666    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -0.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -2.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3

> <INCHI_KEY>
BUTLOLBCWDNVGA-UHFFFAOYNA-N

> <FORMULA>
C34H50O9

> <MOLECULAR_WEIGHT>
602.765

> <EXACT_MASS>
602.34548319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.47977083427716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5a-butoxy-1-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-1,3a-dihydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-yl acetate

> <JCHEM_LOGP>
3.940058129333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.836036025776979

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.717126212603931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2010250045751234

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
159.69819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5a-butoxy-1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-1,3a-dihydroxy-9a,11a-dimethyl-9-oxo-2H,3H,3bH,4H,5H,6H,9bH,10H,11H-cyclopenta[a]phenanthren-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335773 (Physapruin B)
Download
PDB for NP0335773 (Physapruin B)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.431   0.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.214   1.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.431   2.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.036   8.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.036   6.920   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.701   6.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.701   4.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.036   3.840   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.703   6.920   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.368   6.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.368   4.610   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.703   3.840   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.035   3.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.035   2.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.367   2.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.701   2.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.701   0.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.033  -0.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.033   1.314   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.368   2.084   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.368   0.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.703  -0.226   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.703  -1.766   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.368  -2.536   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.033  -1.766   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.033  -3.306   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.127  -0.988   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.035   0.544   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.367  -0.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.367  -1.766   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.701  -2.536   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.701  -4.076   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.431   4.107   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.355   5.195   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.096   4.107   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.984   2.567   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.122  -4.394   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.724  -5.883   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.815  -6.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.417  -8.460   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.367  -4.846   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.364  -6.386   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.035  -4.073   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2   14   33   36                                             
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7   11                                                       
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    3   13   15   28                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   21   25                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   18   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   18   24   26   31                                             
CONECT   26   25   37                                                       
CONECT   27   28                                                            
CONECT   28    1   14   27   29                                             
CONECT   29   17   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   25   30   32                                                  
CONECT   32   31   41                                                       
CONECT   33    3    7   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    3                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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3D PDB for NP0335773 (Physapruin B)
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SMILES for NP0335773 (Physapruin B)
CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O
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INCHI for NP0335773 (Physapruin B)
InChI=1/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3
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SynonymsNot Available
Chemical FormulaC34H50O9
Average Mass602.7650 Da
Monoisotopic Mass602.34548 Da
IUPAC Name5a-butoxy-1-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-1,3a-dihydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-yl acetate
Traditional Name5a-butoxy-1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-1,3a-dihydroxy-9a,11a-dimethyl-9-oxo-2H,3H,3bH,4H,5H,6H,9bH,10H,11H-cyclopenta[a]phenanthren-5-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O
InChI Identifier
InChI=1/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3
InChI KeyBUTLOLBCWDNVGA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid lactones  
Direct ParentWithanolides and derivatives  
Alternative Parents
Substituents
  • Withanolide-skeleton
    • 

  • 20-hydroxysteroid
    • 

  • Steroid ester
    • 

  • 14-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 1-oxosteroid
    • 

  • Oxosteroid
    • 

  • 17-hydroxysteroid
    • 

  • Dihydropyranone
    • 

  • Cyclohexenone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyran
    • 

  • Tertiary alcohol
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Lactone
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP3.94ChemAxon
pKa (Strongest Acidic)12.72ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity159.7 m³·mol⁻¹ChemAxon
Polarizability66.48 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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