(1R,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[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
PubChem CID: 102004391
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| Compound Synonyms | Ginkgolide C, 15291-76-6, AKOS037514662 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC34C5CCC36CC(C)CC6CC4(C(C)C5)C2C1 |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@@][C@@H]5C))O)[C@][C@][C@H]5O))[C@H]OC5=O)))[C@@H][C@H][C@]5CO8)OC=O)[C@@H]5O))))))CC)C)C)))O |
| Heavy Atom Count | 31.0 |
| 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 | 957.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,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[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O11 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMOGMTLMADGEOQ-BSJQODTGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -2.687 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.137 |
| Synonyms | ginkgolide c |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, COC1CCC(=O)O1 |
| Compound Name | (1R,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[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 440.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6476862000000008 |
| Inchi | 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 |
| 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]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all