(1R,3S,6R,7R,8R,9S,10S,11S,13R,16R,17S)-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: 122173247
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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@]C5)[C@H]OC5=O)))[C@H][C@@H][C@@]5[C@@H]O8)OC=O)[C@@H]5O))))))CC)C)C)))O |
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3S,6R,7R,8R,9S,10S,11S,13R,16R,17S)-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 |
| 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 |
| Inchi Key | LMEHVEUFNRJAAV-QRZUNLMMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ginkgolide j |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H]1CCC(=O)O1 |
| Compound Name | (1R,3S,6R,7R,8R,9S,10S,11S,13R,16R,17S)-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 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t6-,7+,8-,9+,10-,11+,15+,17+,18+,19-,20+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@H]2[C@@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@]6([C@H]([C@@H]5O)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O |
| 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:Reference:ISBN:9780896038776