Np mrd loader

Showing NP-Card for Ginkgolide C (NP0048609)

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Record Information
Version2.0
Created at2022-03-17 20:59:11 UTC
Updated at2022-03-17 20:59:11 UTC
NP-MRD IDNP0048609
Secondary Accession NumbersNone
Natural Product Identification
Common NameGinkgolide C
DescriptionGinkgolide-C 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-C is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048609 (Ginkgolide C)


  Mrv1652305221920292D          

 39 44  0  0  1  0            999 V2000
    4.3304    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    0.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4077   -2.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7038   -1.8227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5806   -1.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0814   -1.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0595   -1.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3334   -1.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4430   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.1667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2171   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7725   -1.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1092   -0.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1007   -0.2805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5954   -3.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -1.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -1.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  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
  7 16  1  6  0  0  0
 17  7  1  6  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  1  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
  6 21  1  6  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
 24 12  2  0  0  0  0
 25 13  2  0  0  0  0
 26 14  2  0  0  0  0
 19 27  1  6  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 15  1  0  0  0  0
 20 31  1  1  0  0  0
  5 32  1  1  0  0  0
  6 33  1  1  0  0  0
  7 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
 10 37  1  1  0  0  0
 11 38  1  6  0  0  0
 15 39  1  6  0  0  0
M  END
Download

3D MOL for NP0048609 (Ginkgolide C)

Download
3D SDF for NP0048609 (Ginkgolide C)

  Mrv1652305221920292D          

 39 44  0  0  1  0            999 V2000
    4.3304    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    0.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4077   -2.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7038   -1.8227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5806   -1.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0814   -1.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0595   -1.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3334   -1.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4430   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.1667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2171   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7725   -1.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1092   -0.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1007   -0.2805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5954   -3.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -1.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -1.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  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
  7 16  1  6  0  0  0
 17  7  1  6  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  1  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
  6 21  1  6  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
 24 12  2  0  0  0  0
 25 13  2  0  0  0  0
 26 14  2  0  0  0  0
 19 27  1  6  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 15  1  0  0  0  0
 20 31  1  1  0  0  0
  5 32  1  1  0  0  0
  6 33  1  1  0  0  0
  7 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
 10 37  1  1  0  0  0
 11 38  1  6  0  0  0
 15 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0048609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)[C@@]2([H])OC(=O)[C@@]34O[C@]5([H])OC(=O)[C@]([H])(O)[C@]5([C@]1([H])C(C)(C)C)[C@@]23[C@@]([H])(O)[C@]1([H])OC(=O)[C@@]([H])(C)[C@]41O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1

> <INCHI_KEY>
AMOGMTLMADGEOQ-DTDWCABLSA-N

> <FORMULA>
C20H24O11

> <MOLECULAR_WEIGHT>
440.398

> <EXACT_MASS>
440.13186161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.80809757334404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-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>
0.24

> <JCHEM_LOGP>
-1.5791624279999996

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.29373297283482

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70463173471291

> <JCHEM_PKA_STRONGEST_BASIC>
-3.301131039543355

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
92.66649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-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 NP0048609 (Ginkgolide C)
Download
PDB for NP0048609 (Ginkgolide C)
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       8.083   1.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.004  -4.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.513  -5.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.037  -2.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.084   0.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.628  -4.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.314  -3.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.817  -3.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.152  -2.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.844  -3.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.222  -2.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.294  -0.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.016  -1.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.053  -0.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.280  -0.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.405  -4.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.624  -1.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.309  -1.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.804  -0.808   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.921  -0.524   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.978  -5.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.095  -4.715   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.560  -4.236   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.869  -0.614   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.629  -1.281   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.904   1.311   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.853   0.769   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.761  -2.350   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.131  -2.002   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.304  -0.132   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.654   0.479   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       7.024  -1.490   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.377  -5.094   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.723  -2.781   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.196  -3.714   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.373  -0.981   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.458  -4.535   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.280  -3.410   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.967   1.197   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5    1   12   19   32                                             
CONECT    6    7   10   21   33                                             
CONECT    7    6   16   17   34                                             
CONECT    8   11   18   22   35                                             
CONECT    9   13   17   23   36                                             
CONECT   10    6   18   29   37                                             
CONECT   11    8   19   28   38                                             
CONECT   12    5   24   28                                                  
CONECT   13    9   25   30                                                  
CONECT   14   20   26   29                                                  
CONECT   15   17   30   31   39                                             
CONECT   16    2    3    4    7                                             
CONECT   17    7    9   15   18                                             
CONECT   18    8   10   17   20                                             
CONECT   19    5   11   20   27                                             
CONECT   20   14   18   19   31                                             
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   19                                                            
CONECT   28   11   12                                                       
CONECT   29   10   14                                                       
CONECT   30   13   15                                                       
CONECT   31   15   20                                                       
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   15                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

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3D PDB for NP0048609 (Ginkgolide C)
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SMILES for NP0048609 (Ginkgolide C)
[H][C@]1(O)[C@@]2([H])OC(=O)[C@@]34O[C@]5([H])OC(=O)[C@]([H])(O)[C@]5([C@]1([H])C(C)(C)C)[C@@]23[C@@]([H])(O)[C@]1([H])OC(=O)[C@@]([H])(C)[C@]41O
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INCHI for NP0048609 (Ginkgolide C)
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1
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SynonymsNot Available
Chemical FormulaC20H24O11
Average Mass440.3980 Da
Monoisotopic Mass440.13186 Da
IUPAC Name(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-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,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-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 Number15291-76-6
SMILES
[H][C@]1(O)[C@@]2([H])OC(=O)[C@@]34O[C@]5([H])OC(=O)[C@]([H])(O)[C@]5([C@]1([H])C(C)(C)C)[C@@]23[C@@]([H])(O)[C@]1([H])OC(=O)[C@@]([H])(C)[C@]41O
InChI Identifier
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1
InChI KeyAMOGMTLMADGEOQ-DTDWCABLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ginkgo bilobaFooDB
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
    • 

  • Diterpenoid
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Furofuran
    • 

  • Gamma butyrolactone
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.24ALOGPS
logP-1.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area169.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity92.67 m³·mol⁻¹ChemAxon
Polarizability39.81 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB06745  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015814  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9867869  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available