(1R,3R,6R,7S,8S,9R,10S,11R,12S,13R,16S,17S)-8-tert-butyl-6,9,12-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: 101599977
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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@H][C@@H]5C))[C@@][C@][C@@H]5O))[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 | 910.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3R,6R,7S,8S,9R,10S,11R,12S,13R,16S,17S)-8-tert-butyl-6,9,12-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 | -0.3 |
| 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 | KDKROYXEHCYLJQ-QAAHAZFKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.85 |
| Logs | -3.703 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.982 |
| Synonyms | ginkgolide m |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@H]1CCC(=O)O1 |
| Compound Name | (1R,3R,6R,7S,8S,9R,10S,11R,12S,13R,16S,17S)-8-tert-butyl-6,9,12-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2162924000000013 |
| Inchi | InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10+,11-,12+,16-,18-,19+,20-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H]([C@H]([C@@]34[C@@]25C(=O)O[C@@H]3[C@@H]([C@H]([C@@]46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)O)OC1=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 - 2. Outgoing r'ship
FOUND_INto/from Ginkgo Semen (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Biloba (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Magnolia Biloba (Plant) Rel Props:Reference: