Ginkgolide B
PubChem CID: 11973122
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| Compound Synonyms | Ginkgolide B, Bilobalide B, Ginkgolides, ginkgolide B, Ginkolide B, UNII-DF149B9460, DF149B9460, Ginkgolide A, 1-hydroxy-, (1beta)-, BN 52051, 15291-77-7, BN 52021, BN-52051, BN-52021, 5H-Dicyclopenta(b,c)furan-3,5a(6H)-diacetic acid, 6-tert-butyl-3a-carboxyhexahydro-alpha5a,1,2,3,5,8-hexahydroxy-alpha3-methyl-, tri-gamma-lactone, 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,11-trihydroxy-8-methyl-, (1R-(1alpha,3beta,3aS*,4beta,6aalpha,7aalpha,7balpha,8alpha,10aalpha,11beta,11aR*))-, CHEBI:5356, DTXSID70873223, GINKGOLIDE B [MI], GINKGOLIDE B [WHO-DD], SCHEMBL14029435, DTXCID50820730, (1R,3R,6R,8S,10R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-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, GKB, GINKGOLIDE B (CONSTITUENT OF GINKGO), GINKGOLIDE A, 1-HYDROXY-, (1.BETA.)-, GINKGOLIDE B (CONSTITUENT OF GINKGO) [DSC], (1R,3R,6R,7S,8S,10R,11R,12S,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1),(1)(1).0(3),?.0?,(1)(1).0(1)(3),(1)?]nonadecane-5,15,18-trione, 5H-DICYCLOPENTA(B,C)FURAN-3,5A(6H)-DIACETIC ACID, 6-TERT-BUTYL-3A-CARBOXYHEXAHYDRO-.ALPHA.5A,1,2,3,5,8-HEXAHYDROXY-.ALPHA.3-METHYL-, TRI-.GAMMA.-LACTONE, 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,11-trihydroxy-8-methyl-, (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11R,11aR)-, 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,11-trihydroxy-8-methyl-, (1R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11R,11aR)- |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3R,6R,7S,8S,10R,11R,12S,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-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 |
| Xlogp | -0.4 |
| Molecular Formula | C20H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQOJOAFXDQDRGF-ZMVGXLHTSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.408 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.379 |
| Compound Name | Ginkgolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.165892400000001 |
| Inchi | InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,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([C@@H]2O)[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