(1S,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
PubChem CID: 101599976
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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[C@H][C@]5[C@H]O8)OC=O)[C@@H]5O))))))CC)C)C |
| Heavy Atom Count | 30.0 |
| 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 | 925.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O10 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQOJOAFXDQDRGF-UCTPIWQVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -4.581 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.419 |
| Synonyms | ginkgolide b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@H]1CCC(=O)O1 |
| Compound Name | (1S,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 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| 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