13-Epi-Manool Details
:
IUPAC Name
(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
596-85-0
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 10891602 |
| Molecular Weight (g/mol) | 290.483 |
| Molecular Formula | C20H34O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Canonical SMILES | C=CC(C)(O)CCC1C(=C)CCC2C(C)(C)CCCC12C |
| PUBCHEM IUPAC INCHIKEY | CECREIRZLPLYDM-RAUXBKROSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -5.129 |
Absorption and Metabolism information
| XLOGP3 AA | 5.7 |
| CACTVS TPSA | 20.2 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.29 |
| 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 | Toxic |
| Rat Oral LD50 | 1.88616 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| 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 |
|---|---|---|---|---|---|---|
| 1 | 596-85-0 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 596-85-0 | 13-Epi-Manool |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Clarysage | CIM-Chandni | Salvia sclarea CIM-Chandni essential oil | |
| 2 | Abies sachalinensis | Abies sachalinensis essential oil |
Compound Image
2D Structure
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