Alpha-Calacorene Details
:
IUPAC Name
(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 12302243 |
| Molecular Weight (g/mol) | 200.319 |
| Molecular Formula | C15H20 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene |
| Canonical SMILES | C/C1=C/CC(C(C)C)c2cc(C)ccc12 |
| PUBCHEM IUPAC INCHIKEY | CUUMXRBKJIDIAY-ZDUSSCGKSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.208 |
Absorption and Metabolism information
| XLOGP3 AA | 4.4 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.79 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.74071 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| 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 | Alpha-Calacorene |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Sweet flag, Vach, Bhoja | CIM-Balya | Acorus calamus CIM-Balya essential oil | |
| 2 | White turmeric | Curcuma zedoaria essential oil | ||
| 3 | Pinnate lilac | Syringa pinnatifolia essential oil | ||
| 4 | Bixa orellana | Bixa orellana essential oil |
Compound Image
2D Structure
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