Np mrd loader

Showing NP-Card for Ginsenoyne E (NP0071295)

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Record Information
Version2.0
Created at2022-04-28 16:40:49 UTC
Updated at2024-09-12 20:03:15 UTC
NP-MRD IDNP0071295
Secondary Accession NumbersNone
Natural Product Identification
Common NameGinsenoyne E
DescriptionGinsenoyne E belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Ginsenoyne E is found in Niphogeton ternata, Panax ginseng , Panax japonicus, Panax notoginseng and Panax quinquefolium . Based on a literature review very few articles have been published on Ginsenoyne E.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0071295 (Ginsenoyne E)

NP0071295
  Mrv2104 05272322353D          

 41 41  0  0  0  0            999 V2000
    7.6460   -1.2733   -2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -0.0428   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    0.5265   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.6678   -2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -0.2233   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -0.8418   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -1.6356    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.2513    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -2.9955    1.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2219   -3.0247    0.8598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9888   -3.0677    1.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.9080    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6600   -0.6212    1.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0047   -0.0376    2.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9712    0.3586    0.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4145    1.4349   -0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3893    1.8395   -1.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7190    2.4406   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5599    3.6951    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -1.6163   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -1.9693   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    0.6267   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -4.0164    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -2.5172    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -3.6940    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.8170   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.0976    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.7665    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.7653    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    0.8458    2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -0.5255    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    0.7254    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    2.3160    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    1.0632   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    0.9614   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    2.5626   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    1.6978   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    2.6925   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    4.1341    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    4.4455   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    3.4738    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 10  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  6  0  0  0
 12 26  1  6  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
Download

3D MOL for NP0071295 (Ginsenoyne E)

Download
3D SDF for NP0071295 (Ginsenoyne E)
NP0071295
  Mrv2104 05272322353D          

 41 41  0  0  0  0            999 V2000
    7.6460   -1.2733   -2.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -0.0428   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    0.5265   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.6678   -2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -0.2233   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050   -0.8418   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -1.6356    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.2513    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -2.9955    1.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2219   -3.0247    0.8598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9888   -3.0677    1.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.9080    0.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6600   -0.6212    1.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0047   -0.0376    2.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9712    0.3586    0.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4145    1.4349   -0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3893    1.8395   -1.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7190    2.4406   -0.6987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5599    3.6951    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -1.6163   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -1.9693   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    0.6267   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -4.0164    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -2.5172    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -3.6940    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.8170   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.0976    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.7665    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.7653    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    0.8458    2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -0.5255    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    0.7254    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    2.3160    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    1.0632   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    0.9614   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    2.5626   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    1.6978   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    2.6925   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    4.1341    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    4.4455   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    3.4738    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 10  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  6  0  0  0
 12 26  1  6  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(=O)C#CC#CC([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3/t16-,17+/s2

> <INCHI_KEY>
WIONCQLWGYLTME-LQKAMQBPNA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.846363717670933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one

> <JCHEM_LOGP>
5.279361773999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.62310708700919

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20713514225828

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
78.9769

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0071295 (Ginsenoyne E)
Download
PDB for NP0071295 (Ginsenoyne E)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0071295                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       7.646  -1.273  -2.310  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.213  -0.043  -2.613  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.912   0.527  -2.172  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.612   1.668  -2.508  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.982  -0.223  -1.359  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.205  -0.842  -0.684  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.208  -1.636   0.179  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.426  -2.251   0.850  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.471  -2.995   1.676  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.222  -3.025   0.860  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.989  -3.068   1.634  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.804  -1.908   0.814  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.660  -0.621   1.564  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.005  -0.038   2.009  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.971   0.359   0.886  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.414   1.435  -0.049  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.389   1.839  -1.160  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.719   2.441  -0.699  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.560   3.695   0.146  0.00  0.00           C+0
HETATM   20  H   UNK     0       8.611  -1.616  -2.671  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.072  -1.969  -1.707  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.815   0.627  -3.220  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.823  -4.016   1.854  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.331  -2.517   2.650  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.288  -3.694   0.010  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.387  -1.817  -0.094  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.114   0.098   0.945  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.053  -0.767   2.465  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.512  -0.765   2.655  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.810   0.846   2.630  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.258  -0.526   0.306  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.888   0.725   1.361  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.118   2.316   0.531  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.505   1.063  -0.534  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.603   0.961  -1.783  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.884   2.563  -1.813  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.303   1.698  -0.145  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.309   2.692  -1.589  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.541   4.134   0.355  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.957   4.446  -0.375  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.086   3.474   1.106  0.00  0.00           H+0
CONECT    1    2   20   21                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23   24                                             
CONECT   10    9   11   12   25                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   10   26                                             
CONECT   13   12   14   27   28                                             
CONECT   14   13   15   29   30                                             
CONECT   15   14   16   31   32                                             
CONECT   16   15   17   33   34                                             
CONECT   17   16   18   35   36                                             
CONECT   18   17   19   37   38                                             
CONECT   19   18   39   40   41                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    9                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

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3D PDB for NP0071295 (Ginsenoyne E)
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SMILES for NP0071295 (Ginsenoyne E)
[H]C([H])=C([H])C(=O)C#CC#CC([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for NP0071295 (Ginsenoyne E)
InChI=1/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3/t16-,17+/s2
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SynonymsNot Available
Chemical FormulaC17H22O2
Average Mass258.3610 Da
Monoisotopic Mass258.16198 Da
IUPAC Name8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one
Traditional Name8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one
CAS Registry NumberNot Available
SMILES
[H]C([H])=C([H])C(=O)C#CC#CC([H])([H])[C@@]1([H])O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3/t16-,17+/s2
InChI KeyWIONCQLWGYLTME-LQKAMQBPNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Niphogeton ternataLOTUS Database
Panax ginsengPlant
Panax JaponicusLOTUS Database
Panax notoginsengPlant
Panax quinquefoliusPlant
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnones  
Alternative Parents
Substituents
  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP5.28ChemAxon
pKa (Strongest Acidic)18.62ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity78.98 m³·mol⁻¹ChemAxon
Polarizability30.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00030403  
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