Np mrd loader

Showing NP-Card for Avenestergenin B2 (NP0335073)

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Record Information
Version2.0
Created at2024-09-10 23:46:26 UTC
Updated at2024-09-10 23:46:27 UTC
NP-MRD IDNP0335073
Secondary Accession NumbersNone
Natural Product Identification
Common NameAvenestergenin B2
DescriptionAvenestergenin B2 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 B2.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335073 (Avenestergenin B2)


  Mrv2104 05262302182D          

 43 48  0  0  0  0            999 V2000
   -0.5200   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -0.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    2.4183    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
 12 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33  3  1  0  0  0  0
 33 18  1  0  0  0  0
 33 21  1  0  0  0  0
 33 29  1  0  0  0  0
 34  4  1  0  0  0  0
 34 15  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 35 23  1  0  0  0  0
 35 28  1  0  0  0  0
 36  6  1  0  0  0  0
 36 16  1  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 19  1  0  0  0  0
 37 30  1  0  0  0  0
 37 36  1  0  0  0  0
 38 21  2  0  0  0  0
 39 24  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 31  2  0  0  0  0
 43 29  1  0  0  0  0
 43 31  1  0  0  0  0
M  END
Download

3D MOL for NP0335073 (Avenestergenin B2)

Download
3D SDF for NP0335073 (Avenestergenin B2)

  Mrv2104 05262302182D          

 43 48  0  0  0  0            999 V2000
   -0.5200   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491    3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -0.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    2.4183    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
 12 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33  3  1  0  0  0  0
 33 18  1  0  0  0  0
 33 21  1  0  0  0  0
 33 29  1  0  0  0  0
 34  4  1  0  0  0  0
 34 15  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 35 23  1  0  0  0  0
 35 28  1  0  0  0  0
 36  6  1  0  0  0  0
 36 16  1  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 19  1  0  0  0  0
 37 30  1  0  0  0  0
 37 36  1  0  0  0  0
 38 21  2  0  0  0  0
 39 24  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 31  2  0  0  0  0
 43 29  1  0  0  0  0
 43 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3

> <INCHI_KEY>
GQOZPIAGDDOAGV-UHFFFAOYNA-N

> <FORMULA>
C37H52O6

> <MOLECULAR_WEIGHT>
592.817

> <EXACT_MASS>
592.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.52095181665345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-docosahydropicen-3-yl benzoate

> <JCHEM_LOGP>
5.952223833666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943328825092

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678058263470708

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351211857520011

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
165.36939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335073 (Avenestergenin B2)
Download
PDB for NP0335073 (Avenestergenin B2)
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      -0.971  -4.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.009  -4.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.011   5.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.353   0.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.355   0.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.354  -1.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.095   0.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.023   6.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.690   6.824   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.023   4.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.356   6.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.690   3.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.687  -3.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.314  -0.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.019  -0.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.020  -2.416   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.687   1.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.688   3.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.688  -0.876   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.355   2.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.032   5.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.356   4.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.688   2.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.020   2.204   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.353  -2.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.687  -0.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.314  -2.416   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.021  -0.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.355   3.744   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.354   1.434   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.022   3.744   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.019  -3.186   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.021   4.514   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.353  -0.876   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.021   1.434   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.020  -0.876   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.354  -0.106   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.558   7.141   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.020   3.744   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.648  -3.186   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.355  -0.876   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.022   2.204   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.689   4.514   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   22                                                       
CONECT   12   10   22                                                       
CONECT   13   16   25                                                       
CONECT   14   15   27                                                       
CONECT   15   14   34                                                       
CONECT   16   13   36                                                       
CONECT   17   24   26                                                       
CONECT   18   23   33                                                       
CONECT   19   28   37                                                       
CONECT   20   29   35                                                       
CONECT   21   33   38                                                       
CONECT   22   11   12   31                                                  
CONECT   23   18   30   35                                                  
CONECT   24   17   30   39                                                  
CONECT   25   13   32   34                                                  
CONECT   26   17   34   36                                                  
CONECT   27   14   32   40                                                  
CONECT   28   19   35   41                                                  
CONECT   29   20   33   43                                                  
CONECT   30   23   24   37                                                  
CONECT   31   22   42   43                                                  
CONECT   32    1    2   25   27                                             
CONECT   33    3   18   21   29                                             
CONECT   34    4   15   25   26                                             
CONECT   35    5   20   23   28                                             
CONECT   36    6   16   26   37                                             
CONECT   37    7   19   30   36                                             
CONECT   38   21                                                            
CONECT   39   24                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   31                                                            
CONECT   43   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

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3D PDB for NP0335073 (Avenestergenin B2)
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SMILES for NP0335073 (Avenestergenin B2)
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1
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INCHI for NP0335073 (Avenestergenin B2)
InChI=1/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3
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SynonymsNot Available
Chemical FormulaC37H52O6
Average Mass592.8170 Da
Monoisotopic Mass592.37639 Da
IUPAC Name2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-docosahydropicen-3-yl benzoate
Traditional Name2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-tetradecahydro-1H-picen-3-yl benzoate
CAS Registry NumberNot Available
SMILES
CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3
InChI KeyGQOZPIAGDDOAGV-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
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Aldehyde
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP5.95ChemAxon
pKa (Strongest Acidic)14.68ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity165.37 m³·mol⁻¹ChemAxon
Polarizability68.52 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