Cemberene A Details
:
IUPAC Name
(1E,5E,9E)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
:Chemical Class
Diterpene
:CAS Registry Number
31570395
:Description
:Fragrance Type
faint wax-like odor
Physical and Chemical properties
| PUBCHEM ID | 5384141 |
| CAS Registry Number | 31570395 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 272.5 |
| Molecular Formula | C20H32 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1E,5E,9E)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene |
| Canonical SMILES | C/C/1=CCC/C(=C/CC(CC/C(=C/CC1)/C)C(=C)C)/C |
| PUBCHEM IUPAC INCHIKEY | VWSPQDDPRITBAM-GDVLXBNMSA-N |
| Solubility Level | 1 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 5.9 |
| CACTVS TPSA | 0 |
| BBB Level | 4 |
| Absorption Level | 3 |
| EXT PPB#Prediction | True |
| AlogP98 | 7.155 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.2938 |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
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2D Structure
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