Bicycloelemene Details
:
IUPAC Name
1,4a-dimethyl-7-propan-2-ylidene-1,2,3,4,5,6-hexahydronaphthalene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6428860 |
| Molecular Weight (g/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 1,4a-dimethyl-7-propan-2-ylidene-1,2,3,4,5,6-hexahydronaphthalene |
| Canonical SMILES | C/C(C)=C/2C=C/1C(C)CCCC1(C)CC2 |
| PUBCHEM IUPAC INCHIKEY | ZQODGIAJYWHYRF-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 5.1 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.893 |
| EXT CYP2D6#Prediction | 0 |
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 | 1.49664 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | CASP3,HIF1A,EIF4G1,EIF4E,CDC25C,ERCC1,ROCK2,ROCK1,MAPK8,BCL2,BIRC5,AGT,XIAP,TP53,VEGFC,CDK1,MTOR,FLT4,CDH1,RHOA,ANXA5,PTGS2 |
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 | Bicycloelemene |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)