Occidenol
PubChem CID: 15601429
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| Compound Synonyms | occidenol, 2-(1,5a-dimethyl-7,8,9,9a-tetrahydro-6H-3-benzoxepin-8-yl)propan-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2CC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | CC=COC=CCC7CCCC6))CO)C)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCOCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,5a-dimethyl-7,8,9,9a-tetrahydro-6H-3-benzoxepin-8-yl)propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2C=CO1 |
| Inchi Key | MHBHVBZBPFDCSL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | occidenol |
| Esol Class | Soluble |
| Functional Groups | CC1=COC=CCC1, CO |
| Compound Name | Occidenol |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-11-10-17-8-7-15(4)6-5-12(9-13(11)15)14(2,3)16/h7-8,10,12-13,16H,5-6,9H2,1-4H3 |
| Smiles | CC1=COC=CC2(C1CC(CC2)C(C)(C)O)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 Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr20165-609 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.1001527