trans-beta-farnesene Details
:
IUPAC Name
(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
sweet, woody, and slightly fruity
Physical and Chemical properties
| PUBCHEM ID | 5281517 |
| Molecular Weight (g/mol) | 204.35 |
| Molecular Formula | " C15H24" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 7 |
| IUPAC Name | (6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene |
| Canonical SMILES | CC(=CCC/C(=C/CCC(=C)C=C)/C)C |
| PUBCHEM IUPAC INCHIKEY | JSNRRGGBADWTMC-NTCAYCPXSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 6.2 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 5.514 |
| EXT CYP2D6#Prediction | TRUE |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 5.41079 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | FALSE |
| 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 |
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-inflammatory | 15 | 35631467 | trans-beta-farnesene |
Compound Image
2D Structure
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