Np mrd loader

Showing NP-Card for 1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene (NP0321385)

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Record Information
Version2.0
Created at2022-09-11 23:34:07 UTC
Updated at2022-09-11 23:34:08 UTC
NP-MRD IDNP0321385
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene
Description1-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene is found in Toxicodendron vernicifluum. Based on a literature review very few articles have been published on 1-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)


  Mrv1652309122201342D          

 50 51  0  0  1  0            999 V2000
  -12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 48  2  0  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
Download

3D MOL for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)

Download
3D SDF for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)

  Mrv1652309122201342D          

 50 51  0  0  1  0            999 V2000
  -12.1460  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 16 48  1  0  0  0  0
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 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC1=CC=C([C@H](C)CCCCCCCCCCCCCC2=CC=CC(OC)=C2OC)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-38-42(46(50-6)45(41)49-5)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)44(40)48-4/h31,35-39H,7-30,32-34H2,1-6H3/t39-/m1/s1

> <INCHI_KEY>
GFXOSVDDOHRJGB-LDLOPFEMSA-N

> <FORMULA>
C46H78O4

> <MOLECULAR_WEIGHT>
695.126

> <EXACT_MASS>
694.590010992

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
92.32605553097426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene

> <JCHEM_LOGP>
16.238149221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.289995213888672

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
215.4647999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)
Download
PDB for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -22.673 -34.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.339 -33.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339 -32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005 -31.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.672 -29.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338 -26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   19   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   16   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

Download
3D PDB for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)
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SMILES for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)
CCCCCCCCCCCCCCCC1=CC=C([C@H](C)CCCCCCCCCCCCCC2=CC=CC(OC)=C2OC)C(OC)=C1OC
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INCHI for NP0321385 (1-[(2r)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene)
InChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-38-42(46(50-6)45(41)49-5)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)44(40)48-4/h31,35-39H,7-30,32-34H2,1-6H3/t39-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC46H78O4
Average Mass695.1260 Da
Monoisotopic Mass694.59001 Da
IUPAC Name1-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene
Traditional Name1-[(2R)-15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-2,3-dimethoxy-4-pentadecylbenzene
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC1=CC=C([C@H](C)CCCCCCCCCCCCCC2=CC=CC(OC)=C2OC)C(OC)=C1OC
InChI Identifier
InChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-38-42(46(50-6)45(41)49-5)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)44(40)48-4/h31,35-39H,7-30,32-34H2,1-6H3/t39-/m1/s1
InChI KeyGFXOSVDDOHRJGB-LDLOPFEMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Toxicodendron vernicifluumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAromatic monoterpenoids  
Alternative Parents
Substituents
  • P-cymene
    • 

  • Aromatic monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Dimethoxybenzene
    • 

  • O-dimethoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP16.24ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity215.46 m³·mol⁻¹ChemAxon
Polarizability92.33 ųChemAxon
Number of Rings2ChemAxon
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 Compound162986938  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]