6-Epi-beta-bisabolol
PubChem CID: 12300148
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| Compound Synonyms | 6-Epi-beta-bisabolol, Epi-beta-Bisabolol, 6-Epi-b-Bisabolol, epi-I(2)-Bisabolol, (-)-epi-beta-Bisabolol, SCHEMBL310456, DTXSID501316865, 235421-59-7, Q27283109, (1r)-4-methyl-1-[(2s)-6-methyl-5-hepten-2-yl]-3-cyclohexen1-ol, (1R)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-ol, 3-Cyclohexen-1-ol, 1-[(1R)-1,5-dimethyl-4-hexenyl]-4-methyl-, (1S)-rel- (9CI) |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@H][C@@]O)CCC=CC6))C)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of bergamot oil. 6-Epi-beta-bisabolol is found in citrus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | WTVHAMTYZJGJLJ-GJZGRUSLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (-)-epi-beta-Bisabolol, 3-Cyclohexen-1-ol, 1-[(1R)-1,5-dimethyl-4-hexenyl]-4-methyl-, (1S)-rel- (9CI), 6-epi-b-Bisabolol, epi-beta-Bisabolol, 6-Epi-b-bisabolol, 6-Epi-β-bisabolol, (-)-Epi-beta-bisabolol, 3-Cyclohexen-1-ol, 1-[(1R)-1,5-dimethyl-4-hexenyl]-4-methyl-, (1S)-rel- (9ci), Epi-beta-bisabolol, epi-beta-bisabolol, β-bisabolol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 6-Epi-beta-bisabolol |
| Kingdom | Organic compounds |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15-/m0/s1 |
| Smiles | CC1=CC[C@](CC1)([C@@H](C)CCC=C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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