Np mrd loader

Showing NP-Card for 3-Benzoyloxy-11-oxo-12-ursen-28-oic acid (NP0335614)

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Record Information
Version2.0
Created at2024-09-11 02:25:20 UTC
Updated at2024-09-11 02:25:21 UTC
NP-MRD IDNP0335614
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Benzoyloxy-11-oxo-12-ursen-28-oic acid
Description3-Benzoyloxy-11-oxo-12-ursen-28-oic acid 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 3-Benzoyloxy-11-oxo-12-ursen-28-oic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)


  Mrv2104 05262304572D          

 42 47  0  0  0  0            999 V2000
    0.0000   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  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 13  1  0  0  0  0
  4 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
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 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
Download

3D MOL for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)

Download
3D SDF for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)

  Mrv2104 05262304572D          

 42 47  0  0  0  0            999 V2000
    0.0000   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  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 13  1  0  0  0  0
  4 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)

> <INCHI_KEY>
RGCBYGZECVEZKC-UHFFFAOYNA-N

> <FORMULA>
C37H50O5

> <MOLECULAR_WEIGHT>
574.802

> <EXACT_MASS>
574.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.55305708309287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
8.513599861333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.87784603551682

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579099042479704

> <JCHEM_PKA_STRONGEST_BASIC>
-5.183629183190386

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
164.16399999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)
Download
PDB for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)
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       0.000  -2.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.688  -2.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.665  -1.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.435  -2.487   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.997   4.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.331   3.464   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.331   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.997   1.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.665   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   1.156   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -1.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.665  -1.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.665  -2.692   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.999  -3.462   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.324  -4.639   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -3.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.562  -4.796   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.397  -1.871   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.997  -0.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.331  -1.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.665  -0.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.665   1.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.999   1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.999   3.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.665   4.234   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.665   5.773   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.999  -1.153   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.999   0.386   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.333   1.156   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.333  -2.692   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.667  -3.462   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.333  -1.153   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.001  -2.698   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.333  -3.462   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.333  -5.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.001  -5.773   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.667  -5.004   0.000  0.00  0.00           C+0
CONECT    1    2   14   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13   24                                             
CONECT    5    4                                                            
CONECT    6   12                                                            
CONECT    7    8                                                            
CONECT    8    7    9   30                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13    4   12   14                                                  
CONECT   14    1   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   35                                                       
CONECT   20   21                                                            
CONECT   21    1   18   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    4   10   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    9   26   28   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30    8   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   27   32   34                                                  
CONECT   34   33                                                            
CONECT   35   19   36   37                                                  
CONECT   36   35   38   42                                                  
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   36   41                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

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3D PDB for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)
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SMILES for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)
CC1CCC2(CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O
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INCHI for NP0335614 (3-Benzoyloxy-11-oxo-12-ursen-28-oic acid)
InChI=1/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)
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Synonyms
ValueSource
3-Benzoyloxy-11-oxo-12-ursen-28-OateGenerator
Chemical FormulaC37H50O5
Average Mass574.8020 Da
Monoisotopic Mass574.36582 Da
IUPAC Name10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,12b,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1CCC2(CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O
InChI Identifier
InChI=1/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41)
InChI KeyRGCBYGZECVEZKC-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 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
    • 

  • Benzoate ester
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • Cyclohexenone
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
logP8.51ChemAxon
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity164.16 m³·mol⁻¹ChemAxon
Polarizability66.55 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
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 References