delta-cadinine Details
:
IUPAC Name
(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
thyme, medicine, wood
Physical and Chemical properties
| PUBCHEM ID | 441005 |
| Molecular Weight (g/mol) | 204.35 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene |
| Canonical SMILES | CC1=CC2C(CCC(=C2CC1)C)C(C)C |
| PUBCHEM IUPAC INCHIKEY | FUCYIEXQVQJBKY-ZFWWWQNUSA-N |
| Solubility Level | |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.8 |
| CACTVS TPSA | |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | |
| 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 | |
| Rat Oral LD50 | 1.58357 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | |
| 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 | Anti-microbial | 63 | Pérez-López, A., Cirio, A. T., Rivas-Galindo, V. M., Aranda, R. S., & de Torres, N. W. (2011). Activity against Streptococcus pneumoniae of the essential oil and ?-cadinene isolated from Schinus molle | delta-cadinine |
Compound Image
2D Structure
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