1,4-Cadinadiene Details
:
IUPAC Name
NA
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 274137455 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 204.357 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | |
| Hydrogen Bond Acceptor Count | |
| Rotatable Bond Count | |
| IUPAC Name | |
| Canonical SMILES | CC(C)C1CCC(C)C2=CCC(=CC12)C |
| PUBCHEM IUPAC INCHIKEY | JUQGWBAOQUBVFP-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 4.744 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.03204 g/kg_body_weight |
| Ocular Irritancy | Mild |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-malarial | 9 | https://www.sciencedirect.com/science/article/pii/S0278691513001166#:~:text=The%20aim%20was%20to%20establish,significant%20correlation%20for%20anticancer%20activity. | 1,4-Cadinadiene |
Compound Image
2D Structure
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