Cedrol Details
:
IUPAC Name
NA
:Chemical Class
Sesquiterpene
:CAS Registry Number
77-53-2
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 65575 |
| Molecular Weight (g/mol) | 222.366 |
| Molecular Formula | C15H26O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | |
| Canonical SMILES | CC1CCC2C(C)(C)C3CC12CCC3(C)O |
| PUBCHEM IUPAC INCHIKEY | SVURIXNDRWRAFU-OGMFBOKVSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.9 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.157 |
| 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 | 1.84691 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 | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 77-53-2 | ESR1 | Homo sapiens | cedrol binds to and results in increased activity of ESR1 protein | affects^binding|increases^activity | 27633901 |
| 2 | 77-53-2 | ESR2 | Homo sapiens | cedrol binds to and results in increased activity of ESR2 protein | affects^binding|increases^activity | 27633901 |
| 3 | 77-53-2 | PTAFR | Oryctolagus cuniculus | cedrol inhibits the reaction [Platelet Activating Factor binds to PTAFR protein] | affects^binding|decreases^reaction | 11488464 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 77-53-2 | Cedrol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Abies sachalinensis | Abies sachalinensis essential oil | ||
| 2 | Yellow bugle | Ajuga chamaepitys essential oil | ||
| 3 | Lemon verbena | Aloysia citrodora essential oil |
Compound Image
2D Structure
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