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Showing NP-Card for Ginkgolide A (NP0048611)

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Record Information
Version2.0
Created at2022-03-17 20:59:13 UTC
Updated at2022-03-17 20:59:13 UTC
NP-MRD IDNP0048611
Secondary Accession NumbersNone
Natural Product Identification
Common NameGinkgolide A
DescriptionGinkgolide A belongs to the class of organic compounds known as ginkgolides and bilobalides. These are diterpene lactones with a structure based either on the gingkolide or the bilobalide skeleton. The ginkgolide skeleton is a very rigid structure consisting of hexacyclic C20 trilactone. The cis-fused F/A/D/C ring junction forms an empty semi-ball hole, the D ring contains a cage form tetrahydrofuran ring which occupies the center of the empty hole, and the oxygen atoms of the D,C and F ring and 10-hydroxyl group consist of an analogous crown ether structure. Ginkgolide A is found in Machilus wangchiana. Ginkgolide A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048611 (Ginkgolide A)


  Mrv1652305221920292D          

 35 40  0  0  1  0            999 V2000
    3.3192    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9105   -1.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2024   -1.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7409   -1.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0075   -1.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8800   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3261   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7293   -1.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5494   -0.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8090   -0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6994   -1.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -2.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
  8 16  1  1  0  0  0
 17  6  1  1  0  0  0
 17  9  1  0  0  0  0
 18  8  1  6  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 11 21  1  6  0  0  0
 22 12  2  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 19 25  1  6  0  0  0
 26 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
 28 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29 15  1  0  0  0  0
 20 29  1  1  0  0  0
  7 30  1  1  0  0  0
  8 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 15 35  1  6  0  0  0
M  END
Download

3D MOL for NP0048611 (Ginkgolide A)

Download
3D SDF for NP0048611 (Ginkgolide A)

  Mrv1652305221920292D          

 35 40  0  0  1  0            999 V2000
    3.3192    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9105   -1.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2024   -1.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7409   -1.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0075   -1.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8800   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3261   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7293   -1.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5494   -0.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8090   -0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6994   -1.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -0.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -2.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
  8 16  1  1  0  0  0
 17  6  1  1  0  0  0
 17  9  1  0  0  0  0
 18  8  1  6  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 11 21  1  6  0  0  0
 22 12  2  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 19 25  1  6  0  0  0
 26 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
 28 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29 15  1  0  0  0  0
 20 29  1  1  0  0  0
  7 30  1  1  0  0  0
  8 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 15 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0048611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)C(=O)O[C@@]2([H])C[C@@]34[C@@]5([H])C[C@@]([H])(C(C)(C)C)[C@@]33[C@@]([H])(O)C(=O)O[C@@]3([H])O[C@@]4(C(=O)O5)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
FPUXKXIZEIDQKW-VKMVSBOZSA-N

> <FORMULA>
C20H24O9

> <MOLECULAR_WEIGHT>
408.3992

> <EXACT_MASS>
408.142032366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24165805614049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.3367835960000002

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.370443322067253

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767948781258564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.076463268690968

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
90.17450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048611 (Ginkgolide A)
Download
PDB for NP0048611 (Ginkgolide A)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       6.196   1.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.482  -5.707   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.696  -5.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.478  -3.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.240  -3.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.527  -2.908   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.073  -0.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.700  -3.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.111  -2.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.116  -2.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.014  -2.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.243  -1.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.246  -1.837   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.955   0.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.827  -0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.609  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.828  -1.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.361  -1.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.759  -0.965   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.377  -0.115   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.305  -3.605   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.741  -0.806   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.721  -2.279   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.669   1.590   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.666   0.280   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.651  -2.585   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.591  -1.307   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.725  -0.380   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.002   0.646   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       7.497   0.426   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.223  -3.094   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.677  -0.782   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.265  -3.995   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.066  -1.228   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.290   1.028   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5    8    9                                                       
CONECT    6   10   17                                                       
CONECT    7    1   12   19   30                                             
CONECT    8    5   16   18   31                                             
CONECT    9    5   17   27   32                                             
CONECT   10    6   19   26   33                                             
CONECT   11   13   18   21   34                                             
CONECT   12    7   22   26                                                  
CONECT   13   11   23   28                                                  
CONECT   14   20   24   27                                                  
CONECT   15   18   28   29   35                                             
CONECT   16    2    3    4    8                                             
CONECT   17    6    9   18   20                                             
CONECT   18    8   11   15   17                                             
CONECT   19    7   10   20   25                                             
CONECT   20   14   17   19   29                                             
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   19                                                            
CONECT   26   10   12                                                       
CONECT   27    9   14                                                       
CONECT   28   13   15                                                       
CONECT   29   15   20                                                       
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   15                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

Download
3D PDB for NP0048611 (Ginkgolide A)
Download
SMILES for NP0048611 (Ginkgolide A)
[H][C@@]1(C)C(=O)O[C@@]2([H])C[C@@]34[C@@]5([H])C[C@@]([H])(C(C)(C)C)[C@@]33[C@@]([H])(O)C(=O)O[C@@]3([H])O[C@@]4(C(=O)O5)[C@@]12O
Download
INCHI for NP0048611 (Ginkgolide A)
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H24O9
Average Mass408.3992 Da
Monoisotopic Mass408.14203 Da
IUPAC Name(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
Traditional Name(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
CAS Registry Number15291-75-5
SMILES
[H][C@@]1(C)C(=O)O[C@@]2([H])C[C@@]34[C@@]5([H])C[C@@]([H])(C(C)(C)C)[C@@]33[C@@]([H])(O)C(=O)O[C@@]3([H])O[C@@]4(C(=O)O5)[C@@]12O
InChI Identifier
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1
InChI KeyFPUXKXIZEIDQKW-VKMVSBOZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ginkgo bilobaFooDB
Machilus wangchianaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ginkgolides and bilobalides. These are diterpene lactones with a structure based either on the gingkolide or the bilobalide skeleton. The ginkgolide skeleton is a very rigid structure consisting of hexacyclic C20 trilactone. The cis-fused F/A/D/C ring junction forms an empty semi-ball hole, the D ring contains a cage form tetrahydrofuran ring which occupies the center of the empty hole, and the oxygen atoms of the D,C and F ring and 10-hydroxyl group consist of an analogous crown ether structure.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene lactones  
Direct ParentGinkgolides and bilobalides  
Alternative Parents
Substituents
  • Ginkgolide-skeleton
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  • Diterpenoid
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Furofuran
    • 

  • Gamma butyrolactone
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
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  • Secondary alcohol
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  • Organoheterocyclic compound
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  • Oxacycle
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  • Acetal
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  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP1.21ALOGPS
logP0.34ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)11.77ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.59 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.17 m³·mol⁻¹ChemAxon
Polarizability38.24 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB06743  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015816  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9909368  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available