Opposita-4(15),7(11)-dien-1beta-ol
PubChem CID: 91747178
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| Compound Synonyms | CZFKRGCIADMIRY-ZAQQFOKRSA-N, Opposita-4(15),7(11)-dien-1.beta.-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Oppositane sesquiterpenoids |
| Deep Smiles | CC=C[C@@H]CC[C@]C5C=C)CC[C@@H]6O))))))C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3aS,4S)-3a-methyl-7-methylidene-1-(2-methylprop-1-enyl)-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCC12 |
| Inchi Key | CZFKRGCIADMIRY-ZAQQFOKRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | opposita-4(15),7(11)-dien-1β-ol, oppositα-4(15),7(11)-dien-1β-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=CC, CO |
| Compound Name | Opposita-4(15),7(11)-dien-1beta-ol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-10(2)9-12-7-8-15(4)13(16)6-5-11(3)14(12)15/h9,12-14,16H,3,5-8H2,1-2,4H3/t12-,13-,14?,15+/m0/s1 |
| Smiles | CC(=C[C@@H]1CC[C@]2(C1C(=C)CC[C@@H]2O)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 Aglaia Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<219::aid-ffj815>3.0.co;2-%23