(6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID: 11097419
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC(C)C3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H]C=C5C))CC[C@@H][C@][C@@]7C)C=O)CC5))))O))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3CCC(O)C3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCC3CCC(=O)C3C2O1 |
| Inchi Key | AEVZZALQJYKVBB-VLBDWWMKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydroisoparthenin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC1=C(C)C(=O)OC1, CO |
| Compound Name | (6S,6aR,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,12,18H,4-7H2,1-3H3/t8-,12+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CCC2=C(C(=O)O[C@H]2[C@]3([C@]1(CCC3=O)O)C)C |
| 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 Parsonsia Alboflavescens (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279