Nootkatone Details
:
IUPAC Name
(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Grapefruit odor
Physical and Chemical properties
| PUBCHEM ID | 1268142 |
| Molecular Weight (g/mol) | 218.33 |
| Molecular Formula | " C15H22O" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Canonical SMILES | C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C |
| PUBCHEM IUPAC INCHIKEY | WTOYNNBCKUYIKC-JMSVASOKSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.9 |
| CACTVS TPSA | " 17.1 Ų" |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 3.751 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Single-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 | 1.02032 g/kg_body_weight |
| Ocular Irritancy | None |
| 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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
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| 11 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-bacterial | 33 | 35156582 | Nootkatone | |
| 2 | Anti-inflammatory | 15 | 35156582 | Nootkatone | |
| 3 | Anti-Cancer | 2 | 35156582 | Nootkatone | |
| 4 | Neuroprotective | 35156582 | Nootkatone | ||
| 5 | Hepatoprotective | 35156582 | Nootkatone | ||
| 6 | Cardioprotective | 35156582 | Nootkatone |
Compound Image
2D Structure
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