Bisabolol Details
: IUPAC Name
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
515-69-5
:Description
:Fragrance Type
sweet
Physical and Chemical properties
| PUBCHEM ID | 1549992 |
| Molecular Weight (mg/mol) | 222.366 |
| Molecular Formula | C15H26O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol |
| Canonical SMILES | C/C(C)=C/CCC(C)(O)C1C/C=C(C)CC1 |
| PUBCHEM IUPAC INCHIKEY | RGZSQWQPBWRIAQ-LSDHHAIUSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.8 |
| CACTVS TPSA | 20.2 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.309 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.64691 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 515-69-5 | CYP1A1 | Rattus norvegicus | bisabolol results in decreased activity of CYP1A1 protein | decreases^activity | 15936245 |
| 2 | 515-69-5 | CYP1A1 | Rattus norvegicus | bisabolol results in decreased activity of CYP1A1 protein | decreases^activity | 15936245 |
| 3 | 515-69-5 | CYP2B1 | Rattus norvegicus | bisabolol results in decreased activity of CYP2B1 protein | decreases^activity | 15936245 |
| 4 | 515-69-5 | CYP2B1 | Rattus norvegicus | bisabolol results in decreased activity of CYP2B1 protein | decreases^activity | 15936245 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 515-69-5 | Bisabolol |
Compound Image
2D Structure
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