(3aS,6S,6aR,7R,9aS,9bR)-6a,7-dihydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
PubChem CID: 13967192
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| Compound Synonyms | CHEMBL561084 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCCC3CCC(C)C32)C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@H]C5=C))CC[C@@H][C@][C@@]7C)C=O)C[C@H]5O)))))O))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CCC(O)C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,6S,6aR,7R,9aS,9bR)-6a,7-dihydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC1CCC(=O)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAPWFHYBVVSYKK-PUUYIXGTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.333 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.631 |
| Synonyms | 2beta-hydroxycoronopilin |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=O, CO |
| Compound Name | (3aS,6S,6aR,7R,9aS,9bR)-6a,7-dihydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.489784 |
| Inchi | InChI=1S/C15H20O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)10(16)6-11(17)15(7,14)19/h7,9,11-12,17,19H,2,4-6H2,1,3H3/t7-,9-,11+,12+,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](CC3=O)O)O)C)OC(=O)C2=C |
| Nring | 3.0 |
| 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 Parthenium Hysterophorus (Plant) Rel Props:Source_db:npass_chem_all