Dehydrocostus lactone Details
:
IUPAC Name
(3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
:Chemical Class
:CAS Registry Number
477-43-0
:Description
:Fragrance Type
NA
Physical and Chemical properties
| PUBCHEM ID | 73174 |
| Molecular Weight (g/mol) | 230.309 |
| Molecular Formula | C15H18O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Canonical SMILES | C=C2CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]3C(=C)CC[C@@H]23 |
| PUBCHEM IUPAC INCHIKEY | NETSQGRTUNRXEO-XUXIUFHCSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -3.595 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 37.29 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.282 |
| EXT CYP2D6#Prediction | 0 |
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 | 1.44627 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
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 | 477-43-0 | HMOX1 | Mus musculus | dehydrocostus lactone results in increased expression of HMOX1 protein | increases^expression | 23942037 |
| 2 | 477-43-0 | NOS2 | Mus musculus | dehydrocostus lactone inhibits the reaction [Ethanol results in increased expression of NOS2 protein] | decreases^reaction|increases^expression | 26970604 |
| 3 | 477-43-0 | PTGS2 | Mus musculus | dehydrocostus lactone inhibits the reaction [Ethanol results in increased expression of PTGS2 protein] | decreases^reaction|increases^expression | 26970604 |
| 4 | 477-43-0 | TNF | Mus musculus | dehydrocostus lactone inhibits the reaction [Ethanol results in increased expression of TNF protein] | decreases^reaction|increases^expression | 26970604 |
| 5 | 477-43-0 | HMOX1 | Mus musculus | dehydrocostus lactone results in increased expression of HMOX1 protein | increases^expression | 23942037 |
| 6 | 477-43-0 | NOS2 | Mus musculus | dehydrocostus lactone inhibits the reaction [Ethanol results in increased expression of NOS2 protein] | decreases^reaction|increases^expression | 26970604 |
| 7 | 477-43-0 | PTGS2 | Mus musculus | dehydrocostus lactone inhibits the reaction [Ethanol results in increased expression of PTGS2 protein] | decreases^reaction|increases^expression | 26970604 |
| 8 | 477-43-0 | TNF | Mus musculus | dehydrocostus lactone inhibits the reaction [Ethanol results in increased expression of TNF protein] | decreases^reaction|increases^expression | 26970604 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 477-43-0 | Dehydrocostus lactone |
Compound Image
2D Structure
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