Np mrd loader

Showing NP-Card for 1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one (NP0047557)

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Record Information
Version2.0
Created at2022-03-17 20:42:07 UTC
Updated at2022-03-17 20:42:07 UTC
NP-MRD IDNP0047557
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)


  Mrv0541 02241208332D          

 46 48  0  0  0  0            999 V2000
   -2.6532    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120   -3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
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 41 42  2  0  0  0  0
M  END
Download

3D MOL for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)

Download
3D SDF for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)

  Mrv0541 02241208332D          

 46 48  0  0  0  0            999 V2000
   -2.6532    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6518   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120   -3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
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 32 38  2  0  0  0  0
 32 42  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)CCC1=CC=C(O)C=C1.OC1=CC=C(CCC(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-

> <INCHI_KEY>
MVZDRCCZQFBTNS-VUNFZNKKSA-N

> <FORMULA>
C38H36O8

> <MOLECULAR_WEIGHT>
620.6876

> <EXACT_MASS>
620.241018128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.101446117391404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

> <JCHEM_LOGP>
4.359343592666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.442875968875965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.247771348571897

> <JCHEM_PKA_STRONGEST_BASIC>
-5.656237208225527

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
89.7909

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)
Download
PDB for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.953   4.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.618   5.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.284   4.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.950   5.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.384   4.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.718   5.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.053   4.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.387   5.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.721   4.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.290   5.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.624   4.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.624   2.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.290   2.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.953   2.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.721   2.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.063   2.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.395   2.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.395   4.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.063   5.089   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.950   6.631   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.718   6.631   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.958   2.006   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.729   2.006   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.724  -4.318   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.389  -3.549   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.055  -4.318   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.721  -3.549   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.387  -4.318   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.947  -3.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.282  -4.318   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.616  -3.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.950  -4.318   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.061  -3.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.395  -4.318   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.395  -5.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.061  -6.631   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.724  -5.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.950  -5.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.292  -6.631   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.624  -5.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.624  -4.318   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.292  -3.549   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.721  -2.006   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.947  -2.006   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.729  -6.631   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.958  -6.631   0.000  0.00  0.00           O+0
CONECT    1    2   10   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   15   19                                                  
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13                                                       
CONECT   15    9   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19    9   18                                                       
CONECT   20    4                                                            
CONECT   21    6                                                            
CONECT   22   12                                                            
CONECT   23   17                                                            
CONECT   24   25   33   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   38   42                                                  
CONECT   33   24   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   24   36                                                       
CONECT   38   32   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   32   41                                                       
CONECT   43   27                                                            
CONECT   44   29                                                            
CONECT   45   35                                                            
CONECT   46   40                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

Download
3D PDB for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)
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SMILES for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)
O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)CCC1=CC=C(O)C=C1.OC1=CC=C(CCC(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1
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INCHI for NP0047557 (1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one)
InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-
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SynonymsNot Available
Chemical FormulaC38H36O8
Average Mass620.6876 Da
Monoisotopic Mass620.24102 Da
IUPAC Name(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
Traditional Name(1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
CAS Registry NumberNot Available
SMILES
O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)CCC1=CC=C(O)C=C1.OC1=CC=C(CCC(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1
InChI Identifier
InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13-
InChI KeyMVZDRCCZQFBTNS-VUNFZNKKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Curcuma longaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassLinear diarylheptanoids  
Direct ParentCurcuminoids  
Alternative Parents
Substituents
  • Bis-desmethoxycurcumin
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1,3-diketone
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Ketone
    • 

  • Enol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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
logP4.36ChemAxon
pKa (Strongest Acidic)8.25ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity89.79 m³·mol⁻¹ChemAxon
Polarizability33.1 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011127  
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