Menthofuran Details
:
IUPAC Name
3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
:Chemical Class
:CAS Registry Number
494-90-6
:Description
:Fragrance Type
mint
Physical and Chemical properties
| PUBCHEM ID | 329983 |
| Molecular Weight (g/mol) | 150.218 |
| Molecular Formula | C10H14O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran |
| Canonical SMILES | Cc1coc2CC(C)CCc12 |
| PUBCHEM IUPAC INCHIKEY | YGWKXXYGDYYFJU-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.297 |
Absorption and Metabolism information
| XLOGP3 AA | 3 |
| CACTVS TPSA | 13.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.054 |
| 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 | Non-Toxic |
| Rat Oral LD50 | 0.472762 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-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 | 494-90-6 | ALB | Rattus norvegicus | menthofuran metabolite binds to ALB protein | affects^binding | 23106769 |
| 2 | 494-90-6 | ALDH2 | Rattus norvegicus | menthofuran metabolite binds to and results in decreased activity of ALDH2 protein | affects^binding|decreases^activity | 23106769 |
| 3 | 494-90-6 | ATP5H | Rattus norvegicus | menthofuran metabolite binds to and results in decreased activity of ATP5H protein | affects^binding|decreases^activity | 23106769 |
| 4 | 494-90-6 | CYP2A13 | menthofuran results in decreased activity of CYP2A13 protein | decreases^activity | 22486895 | |
| 5 | 494-90-6 | CYP2A6 | menthofuran results in decreased activity of CYP2A6 protein | decreases^activity | 10828259|22486895 | |
| 6 | 494-90-6 | MDH1 | Rattus norvegicus | menthofuran metabolite binds to MDH1 protein | affects^binding | 23106769 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 494-90-6 | Menthofuran |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Spearmint | Neera | Mentha spicata Neera essential oil | |
| 2 | Peppermint | CIM-Madhuras | Mentha piperita CIm-Madhuras essential oil | |
| 3 | Peppermint | CIM-Indus | Mentha piperita CIM-Indus essential oil | |
| 4 | Peppermint | CIMAP-Patra | Mentha piperita CIMAP-Patra essential oil | |
| 5 | Peppermint | Kukrail | Mentha piperita Kukrail essential oil | |
| 6 | Peppermint | Pranjal | Mentha piperita Pranjal essential oil | |
| 7 | Peppermint | Tushar | Mentha piperita Tushar essential oil |
Compound Image
2D Structure
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