beta-Bisabolol
PubChem CID: 12300146
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| Compound Synonyms | beta-Bisabolol, 15352-77-9, b-Bisabolol, LP618AV2EA, UNII-LP618AV2EA, .beta.-Bisabolol, 3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S-(R*,R*))-, BETA-BISABOLOL (USP-RS), BETA-BISABOLOL [USP-RS], (1S)-4-METHYL-1-[(2S)-6-METHYLHEPT-5-EN-2-YL]CYCLOHEX-3-EN-1-OL, 3-CYCLOHEXEN-1-OL, 1-((1S)-1,5-DIMETHYL-4-HEXEN-1-YL)-4-METHYL-, (1S)-, 3-CYCLOHEXEN-1-OL, 1-((1S)-1,5-DIMETHYL-4-HEXENYL)-4-METHYL-, (1S)-, beta -bisabolol, 3-Cyclohexen-1-ol, 1-[(1S)-1,5-dimethyl-4-hexen-1-yl]-4-methyl-, (1S)-, 1-(1,5-Dimethyl-4-hexenyl)-4-methyl-3-cyclohexen-1-ol #, SCHEMBL17627680, WTVHAMTYZJGJLJ-LSDHHAIUSA-N, DTXSID601034686, 3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- (8CI), (1S)-1-[(1S)-1,5-Dimethyl-4-hexen-1-yl]-4-methyl-3-cyclohexen-1-ol, 1-[(1S)-1,5-Dimethyl-4-hexen-1-yl]-4-methyl-(1S)-3-Cyclohexen-1-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of Gossypium hirsutum (cotton) oil and other essential oils. beta-Bisabolol is found in fats and oils, pepper (spice), and ginger. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTVHAMTYZJGJLJ-LSDHHAIUSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 4.0 |
| Synonyms | &beta, -bisabolol, 1-[(1S)-1,5-Dimethyl-4-hexen-1-yl]-4-methyl-(1S)-3-cyclohexen-1-ol, 3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- (8CI), 3-Cyclohexen-1-ol, 1-[(1S)-1,5-dimethyl-4-hexen-1-yl]-4-methyl-, (1S)-, b-Bisabolol, beta -Bisabolol, beta-Bisabolol, Β-bisabolol, 3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- (8ci) |
| Compound Name | beta-Bisabolol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -4.129906399999999 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all