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Showing NP-Card for 22-Angeloyltheasapogenol A (NP0335192)

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Record Information
Version2.0
Created at2024-09-11 00:28:10 UTC
Updated at2024-09-11 00:28:10 UTC
NP-MRD IDNP0335192
Secondary Accession NumbersNone
Natural Product Identification
Common Name22-Angeloyltheasapogenol A
Description22-Angeloyltheasapogenol A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 22-Angeloyltheasapogenol A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335192 (22-Angeloyltheasapogenol A)


  Mrv2104 05262303002D          

 42 46  0  0  0  0            999 V2000
   -1.0717   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  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
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
Download

3D MOL for NP0335192 (22-Angeloyltheasapogenol A)

Download
3D SDF for NP0335192 (22-Angeloyltheasapogenol A)

  Mrv2104 05262303002D          

 42 46  0  0  0  0            999 V2000
   -1.0717   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  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
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-

> <INCHI_KEY>
BKBHDJLHSWOMFP-UKWGHVSLNA-N

> <FORMULA>
C35H56O7

> <MOLECULAR_WEIGHT>
588.826

> <EXACT_MASS>
588.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.06537538308427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.6739174746666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.214222456136765

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.57358960943041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78544259344066

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
163.525

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335192 (22-Angeloyltheasapogenol A)
Download
PDB for NP0335192 (22-Angeloyltheasapogenol A)
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      -2.001  -1.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -3.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.667  -3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.667  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.667   0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.335  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.335   0.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001   1.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.668   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666   1.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.666   3.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.011  -5.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.002  -3.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.993  -5.029   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.509  -4.762   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.002  -0.769   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.336  -1.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.336  -3.079   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.668  -3.848   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.668  -2.309   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.668  -0.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.666  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.001  -0.769   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.333  -1.539   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.010   5.029   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.001   3.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.989   5.029   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.667   3.851   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.333   3.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.333   1.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.001   0.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.836  -0.137   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.441  -1.639   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.667   0.771   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.999   1.541   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.334   0.771   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.999   3.081   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.334  -0.769   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.999  -1.539   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.668   1.541   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.912  -2.627   0.000  0.00  0.00           C+0
CONECT    1    2    7   22   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7   17                                             
CONECT    6    5                                                            
CONECT    7    1    5    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   27                                                       
CONECT   13   14                                                            
CONECT   14    4   13   15   19                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1   10   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   12   26   28   30                                             
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   27   29   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   11   24   31   33                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39   41                                                  
CONECT   38   36                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37                                                            
CONECT   42    1                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0335192 (22-Angeloyltheasapogenol A)
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SMILES for NP0335192 (22-Angeloyltheasapogenol A)
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO
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INCHI for NP0335192 (22-Angeloyltheasapogenol A)
InChI=1/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-
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SynonymsNot Available
Chemical FormulaC35H56O7
Average Mass588.8260 Da
Monoisotopic Mass588.40260 Da
IUPAC Name3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate
Traditional Name3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO
InChI Identifier
InChI=1/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-
InChI KeyBKBHDJLHSWOMFP-UKWGHVSLNA-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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Hydroxysteroid
    • 

  • 16-oxosteroid
    • 

  • Oxosteroid
    • 

  • 7-hydroxysteroid
    • 

  • Steroid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Cyclic alcohol
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • 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
logP3.67ChemAxon
pKa (Strongest Acidic)13.57ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity163.52 m³·mol⁻¹ChemAxon
Polarizability68.07 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ReferencesNot Available