Identification
| Names | 7-Oxomatairesinol |
|---|---|
| Class | Lignans |
| Sub-Class | Lignans |
| Family | Lignans |
| Synonyms | Not Available |
| Chemical Formula | C20H20O7 |
| Aglycones | 7-Oxomatairesinol |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)C1C(=O)C1=CC=C(O)C(OC)=C1 |
7-Oxomatairesinol
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 372.37 | 2 | 7 | 102.3 | 1.26 | 27 | 6 | 325.95 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.947 | 103.022 | Good | Binder | Undefined | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | Plausible | Plausible |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | Mild | Non - Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.