Np mrd loader

Showing NP-Card for Avenestergenin A1 (NP0335116)

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Record Information
Version2.0
Created at2024-09-10 23:57:31 UTC
Updated at2024-09-10 23:57:32 UTC
NP-MRD IDNP0335116
Secondary Accession NumbersNone
Natural Product Identification
Common NameAvenestergenin A1
DescriptionAvenestergenin A1 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 Avenestergenin A1.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335116 (Avenestergenin A1)


  Mrv2104 05262302292D          

 46 51  0  0  0  0            999 V2000
    5.9669    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 22 10  2  0  0  0  0
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 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
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 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 15  1  0  0  0  0
 37 27  1  0  0  0  0
 38  6  1  0  0  0  0
 38 18  1  0  0  0  0
 38 31  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39 24  1  0  0  0  0
 40 20  2  0  0  0  0
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 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 32  2  0  0  0  0
 46 30  1  0  0  0  0
 46 32  1  0  0  0  0
M  END
Download

3D MOL for NP0335116 (Avenestergenin A1)

Download
3D SDF for NP0335116 (Avenestergenin A1)

  Mrv2104 05262302292D          

 46 51  0  0  0  0            999 V2000
    5.9669    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979   -0.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -1.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 22 10  2  0  0  0  0
 23 17  1  0  0  0  0
 24 11  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 13  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  1  0  0  0  0
 33 20  1  0  0  0  0
 33 30  1  0  0  0  0
 34  2  1  0  0  0  0
 34 14  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
 36  4  1  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 15  1  0  0  0  0
 37 27  1  0  0  0  0
 38  6  1  0  0  0  0
 38 18  1  0  0  0  0
 38 31  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39 24  1  0  0  0  0
 40 20  2  0  0  0  0
 41 21  1  0  0  0  0
 42 25  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 32  2  0  0  0  0
 46 30  1  0  0  0  0
 46 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C

> <INCHI_IDENTIFIER>
InChI=1/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3

> <INCHI_KEY>
DESUBBPDSFNHTF-UHFFFAOYNA-N

> <FORMULA>
C38H55NO7

> <MOLECULAR_WEIGHT>
637.858

> <EXACT_MASS>
637.397853115

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03179757309994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl 2-(methylamino)benzoate

> <JCHEM_LOGP>
4.794230804333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.794692561433976

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.270444258690823

> <JCHEM_PKA_STRONGEST_BASIC>
2.131699984132013

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
177.33789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-tetradecahydro-1H-picen-3-yl 2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335116 (Avenestergenin A1)
Download
PDB for NP0335116 (Avenestergenin A1)
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      11.138   1.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.953   5.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.954  -1.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.575   3.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.953   0.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.328   2.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.956  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.623  -5.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.956  -4.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.289  -4.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.956  -3.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.286   2.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.286   6.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.620   6.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.620   1.425   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.287   4.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.288   2.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.287  -0.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.288  -0.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.148   2.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.564   4.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.289  -3.195   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.954   1.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.623  -2.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.621   3.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.286   3.735   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.953   3.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.048   6.045   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.621  -0.885   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.622  -0.115   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.621   2.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.955  -2.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.622   1.425   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.620   4.505   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.954  -0.115   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.048   4.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.953   2.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.287   1.425   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      13.623  -0.885   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      11.665   3.139   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.554   3.592   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.954   4.505   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.381   6.815   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.621  -2.425   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.622  -3.195   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.955  -0.885   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   22                                                       
CONECT   11    9   24                                                       
CONECT   12   15   26                                                       
CONECT   13   14   28                                                       
CONECT   14   13   34                                                       
CONECT   15   12   37                                                       
CONECT   16   25   27                                                       
CONECT   17   23   33                                                       
CONECT   18   29   38                                                       
CONECT   19   30   35                                                       
CONECT   20   33   40                                                       
CONECT   21   36   41                                                       
CONECT   22   10   24   32                                                  
CONECT   23   17   31   35                                                  
CONECT   24   11   22   39                                                  
CONECT   25   16   31   42                                                  
CONECT   26   12   34   36                                                  
CONECT   27   16   34   37                                                  
CONECT   28   13   36   43                                                  
CONECT   29   18   35   44                                                  
CONECT   30   19   33   46                                                  
CONECT   31   23   25   38                                                  
CONECT   32   22   45   46                                                  
CONECT   33    1   17   20   30                                             
CONECT   34    2   14   26   27                                             
CONECT   35    3   19   23   29                                             
CONECT   36    4   21   26   28                                             
CONECT   37    5   15   27   38                                             
CONECT   38    6   18   31   37                                             
CONECT   39    7   24                                                       
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   32                                                            
CONECT   46   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

Download
3D PDB for NP0335116 (Avenestergenin A1)
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SMILES for NP0335116 (Avenestergenin A1)
CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C
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INCHI for NP0335116 (Avenestergenin A1)
InChI=1/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC38H55NO7
Average Mass637.8580 Da
Monoisotopic Mass637.39785 Da
IUPAC Name2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl 2-(methylamino)benzoate
Traditional Name2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-tetradecahydro-1H-picen-3-yl 2-(methylamino)benzoate
CAS Registry NumberNot Available
SMILES
CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C
InChI Identifier
InChI=1/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3
InChI KeyDESUBBPDSFNHTF-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
    • 

  • Oxosteroid
    • 

  • 2-oxosteroid
    • 

  • Steroid
    • 

  • Aminobenzoic acid or derivatives
    • 

  • Benzoate ester
    • 

  • Benzoic acid or derivatives
    • 

  • Aniline or substituted anilines
    • 

  • Phenylalkylamine
    • 

  • Benzoyl
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous amide
    • 

  • Cyclic alcohol
    • 

  • Amino acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Secondary amine
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Aldehyde
    • 

  • Organopnictogen compound
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen 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
logP4.79ChemAxon
pKa (Strongest Acidic)14.27ChemAxon
pKa (Strongest Basic)2.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.16 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity177.34 m³·mol⁻¹ChemAxon
Polarizability73.03 ųChemAxon
Number of Rings6ChemAxon
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