8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
PubChem CID: 163776
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| Compound Synonyms | Ginkgolide J, 107438-79-9, CID 24721483, SCHEMBL21753454, DB-040756, L000810 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from Ginkgo biloba (ginkgo). Ginkgolide J is found in ginkgo nuts and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-tert-butyl-6,9,17-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 |
| Class | Prenol lipids |
| Xlogp | -0.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C20H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMEHVEUFNRJAAV-UHFFFAOYSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.659 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.912 |
| Synonyms | Ginkgolide J, Ginkgolide J dihydrate, (1R,4AR,5R,7as,9S,10R,11S)-11-tert-butyl-1,4b,10-trihydroxy-5-methyltetrahydro-4BH,9H-9,4a-(epoxymethano)cyclopenta(c)furo(2,3-b)furo(3',2':3,4)cyclopenta(1,2-D)furan-2,6,13(1H,5H)-trione |
| Substituent Name | Ginkgolide-skeleton, Diterpenoid, Tricarboxylic acid or derivatives, Furofuran, Gamma butyrolactone, Tertiary alcohol, Oxolane, Cyclic alcohol, Secondary alcohol, Polyol, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | 8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.165892400000001 |
| Inchi | InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3 |
| Smiles | CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Ginkgolides and bilobalides |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all