khusinol Details
:
IUPAC Name
(4R)-6-oxo-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 139590227 |
| Molecular Weight (g/mol) | 234.29 |
| Molecular Formula | C14H18O3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| IUPAC Name | |
| Canonical SMILES | CC(C)C1CCC(=C2C1=CC(=O)CC2)C(=O)O |
| PUBCHEM IUPAC INCHIKEY | REMXGBXOFDECAF-SNVBAGLBSA-N |
| Solubility Level | |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.9 |
| CACTVS TPSA | 55.417 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.829 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | |
| Rat Oral LD50 | 1.28826 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| 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-fungal | 24 | https://link.springer.com/article/10.1007/s10600-018-2507-8 | khusinol |
Compound Image
2D Structure
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