(Z)-isoelemicin Details
: IUPAC Name
1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 5318557 |
| Molecular Weight (mg/mol) | 208.254 |
| Molecular Formula | C12H16O3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene |
| Canonical SMILES | C/C=C/c1cc(OC)c(OC)c(OC)c1 |
| PUBCHEM IUPAC INCHIKEY | RRXOQHQFJOQLQR-AATRIKPKSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -3.246 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 27.7 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.734 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 1.91106 g/kg_body_weight |
| Ocular Irritancy | Mild |
| 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 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | (Z)-isoelemicin |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Sweet wormwood, Quinghao | CIM-Arogya | Artemisia annua CIM-Arogya essential oil |
Compound Image
-isoelemicin.png)
2D Structure
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