(10aR)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one
PubChem CID: 5317069
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCCCC2CCCC3C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=C[C@]CCC6))CC)CCC6C=C)C=O)O9 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC23CCCCC2CCCC13 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10aR)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC23C=CCCC2CCCC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRCNDCUEKFCJQI-XHXDSWRTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| Synonyms | epideoxyarteannuin b |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=CC |
| Compound Name | (10aR)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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 |
| Esol | -3.2271025999999994 |
| Inchi | InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10?,12?,13?,15-/m0/s1 |
| Smiles | CC1CCC2C(=C)C(=O)O[C@@]23C1CCC(=C3)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 Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients