Ginkgolide A, analytical standard
PubChem CID: 6419993
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| Compound Synonyms | Ginkgolide A, 15291-75-5, Prestwick_645, Prestwick0_000444, Prestwick1_000444, Prestwick2_000444, SPBio_002427, CHEBI:95143, Ginkgolide A, analytical standard, HMS1569I10, LSM-6414, NCGC00386183-01, Ginkgolide A, primary pharmaceutical reference standard, Q27166934, Ginkgolide A from Ginkgo biloba leaves, analytical standard, >=90% (HPLC) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@@][C@@H]5C))O)CCC5)[C@H]OC5=O)))CCC5[C@H]O8)OC=O)[C@@H]5O))))))CC)C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CC34C5CCC36CC(O)OC6OC24C(O)O5)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,6R,8S,10R,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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O9 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPUXKXIZEIDQKW-ZJZLDMJOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -4.291 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.966 |
| Synonyms | ginkgolide a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@H]1CCC(=O)O1 |
| Compound Name | Ginkgolide A, analytical standard |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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(C34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all