Bisabolane
PubChem CID: 520453
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| Compound Synonyms | Bisabolane, 1-methyl-4-(6-methylheptan-2-yl)cyclohexane, 29799-19-7, 1-(1,5-Dimethylhexyl)-4-methylcyclohexane, Bisabolene, trans-, Cyclohexane, 1-(1,5-dimethylhexyl)-4-methyl-, Heptane, 2-methyl-6-(4-methylcyclohexyl)-, CHEBI:36480, DTXSID701337485, 2-methyl-6-(4-methylcyclohexyl)heptane, 2-methyl-6-(4-methylcyclohexyl)-heptane, 1-(1,5-Dimethylhexyl)-4-methylcyclohexane #, Q27116852 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CCCCCCCCCCCC6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-(6-methylheptan-2-yl)cyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H30 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | NOWQRWPUNHMSAF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | bisabolane, bisabolanes |
| Esol Class | Moderately soluble |
| Compound Name | Bisabolane |
| Exact Mass | 210.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 210.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3 |
| Smiles | CC1CCC(CC1)C(C)CCCC(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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22474964 - 2. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:ISBN:9788190648912