Ginkgolide A
PubChem CID: 9909368
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| Compound Synonyms | Ginkgolide A, ginkgolide-A, 15291-75-5, UNII-TAZ2DPR77B, TAZ2DPR77B, BN-52020, CHEMBL465161, DTXSID10873222, BN 52020, BN52020, 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, (1R-(1alpha,3beta,3aS*,4beta,6aalpha,7aalpha,7balpha,8alpha,10aalpha,11 aS*))-, Ginkgolide A from Ginkgo biloba leaves, 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl-, GINKGOLIDE A [MI], MLS001216228, GINKGOLIDE A [WHO-DD], DTXCID40820729, HMS2089P12, HMS2864P03, 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)-, BDBM50292287, MFCD00133365, AKOS030485969, DB06743, 6H-9,4a-(Epoxymethano)-3aH,9H-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-2,6,13(1H)-trione, 11-(1,1-dimethylethyl)hexahydro-1,4b-dihydroxy-5-methyl-, (3aR,4aR,4bR,5S,7aS,8aS,9R,11S, 11aS)-, AS-17563, SMR000544404, GINKGOLIDE A (CONSTITUENT OF GINKGO), NS00024980, AB00827840-06, SR-01000801389, GINKGOLIDE A (CONSTITUENT OF GINKGO) [DSC], SR-01000801389-2, Q27095718, (1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione, 119460-49-0, 9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-d)furan-5,9,12(4H)-trione, 3-(1,1-dimethylethyl)hexahydro-4,7b-dihydroxy-8-methyl-, (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS)- |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Description | Bitter principle from Ginkgo biloba (ginkgo). Ginkgolide A is found in ginkgo nuts and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P23415, P23416, Q03164, O42275, P81908, Q9Y6L6, Q9NPD5, n.a. |
| 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[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Prediction Hob | 1.0 |
| Target Id | NPT426, NPT4324, NPT1038 |
| Xlogp | 0.6 |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPUXKXIZEIDQKW-VKMVSBOZSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.748 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.782 |
| Synonyms | Ginkgolide A |
| Compound Name | Ginkgolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.677798600000001 |
| Inchi | 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 |
| Smiles | C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all