Epi-Sesquithujene Details
:
IUPAC Name
(5S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-3-ene
:Chemical Class
Alkene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 53359349 |
| Molecular Weight (g/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (5S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-3-ene |
| Canonical SMILES | C/C(C)=C/CCC(C)C12C/C=C(C)C1C2 |
| PUBCHEM IUPAC INCHIKEY | UCQHFDKBUHCAFR-KKUMJFAQSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.847 |
Absorption and Metabolism information
| XLOGP3 AA | 4.8 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.699 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.764183 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 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Epi-Sesquithujene |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Chandan | Santalum album essential oil | ||
| 2 | Courbaril | Hymenaea courbaril essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)