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Showing NP-Card for Campesteryl p-coumarate (NP0335570)

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Record Information
Version2.0
Created at2024-09-11 02:12:55 UTC
Updated at2024-09-11 02:12:55 UTC
NP-MRD IDNP0335570
Secondary Accession NumbersNone
Natural Product Identification
Common NameCampesteryl p-coumarate
DescriptionCampesteryl p-coumarate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on Campesteryl p-coumarate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335570 (Campesteryl p-coumarate)


  Mrv2104 05262304452D          

 40 44  0  0  0  0            999 V2000
   -2.2808   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    1.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  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  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  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
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
Download

3D MOL for NP0335570 (Campesteryl p-coumarate)

Download
3D SDF for NP0335570 (Campesteryl p-coumarate)

  Mrv2104 05262304452D          

 40 44  0  0  0  0            999 V2000
   -2.2808   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    1.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  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  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  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
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)\C=C/C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C37H54O3/c1-24(2)25(3)7-8-26(4)32-16-17-33-31-15-12-28-23-30(19-21-36(28,5)34(31)20-22-37(32,33)6)40-35(39)18-11-27-9-13-29(38)14-10-27/h9-14,18,24-26,30-34,38H,7-8,15-17,19-23H2,1-6H3/b18-11-

> <INCHI_KEY>
OOLXGDSPUCDFAL-WQRHYEAKNA-N

> <FORMULA>
C37H54O3

> <MOLECULAR_WEIGHT>
546.836

> <EXACT_MASS>
546.407295599

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.12295664166747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
10.130233523333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398615907898973

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954731853362446

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
166.71369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335570 (Campesteryl p-coumarate)
Download
PDB for NP0335570 (Campesteryl p-coumarate)
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      -4.257  -3.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.257  -2.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.925  -1.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.595  -2.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.595  -3.677   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.925  -4.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.262  -1.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.068  -2.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.068  -3.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.262  -4.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.262   0.172   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.068   0.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.396   0.172   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.396  -1.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.857   0.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.756  -0.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.857  -1.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.595  -0.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.396   1.713   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.255   2.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.920   2.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.590   2.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.925   2.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.261   2.907   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.261   4.448   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.596   2.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.596   0.596   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.931   2.907   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.593  -4.445   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.928  -3.675   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.923  -2.131   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.261  -4.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.599  -3.675   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.599  -2.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.263  -1.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.263   0.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.599   0.947   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.926   0.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.931  -1.364   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.599   2.488   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   18                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14    8   13   17                                                  
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   14   16                                                       
CONECT   18    4                                                            
CONECT   19   13                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   34   38                                                       
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

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3D PDB for NP0335570 (Campesteryl p-coumarate)
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SMILES for NP0335570 (Campesteryl p-coumarate)
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)\C=C/C1=CC=C(O)C=C1
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INCHI for NP0335570 (Campesteryl p-coumarate)
InChI=1/C37H54O3/c1-24(2)25(3)7-8-26(4)32-16-17-33-31-15-12-28-23-30(19-21-36(28,5)34(31)20-22-37(32,33)6)40-35(39)18-11-27-9-13-29(38)14-10-27/h9-14,18,24-26,30-34,38H,7-8,15-17,19-23H2,1-6H3/b18-11-
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Synonyms
ValueSource
Campesteryl p-coumaric acidGenerator
Chemical FormulaC37H54O3
Average Mass546.8360 Da
Monoisotopic Mass546.40730 Da
IUPAC Name1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)\C=C/C1=CC=C(O)C=C1
InChI Identifier
InChI=1/C37H54O3/c1-24(2)25(3)7-8-26(4)32-16-17-33-31-15-12-28-23-30(19-21-36(28,5)34(31)20-22-37(32,33)6)40-35(39)18-11-27-9-13-29(38)14-10-27/h9-14,18,24-26,30-34,38H,7-8,15-17,19-23H2,1-6H3/b18-11-
InChI KeyOOLXGDSPUCDFAL-WQRHYEAKNA-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 steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid esters  
Direct ParentSteroid esters  
Alternative Parents
Substituents
  • Steroid ester
    • 

  • Delta-5-steroid
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • 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
logP10.13ChemAxon
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity166.71 m³·mol⁻¹ChemAxon
Polarizability66.12 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
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