Identification
| Names | Avenanthramide 2c |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Hydroxycinnamic acids |
| Synonyms | N-[3',4'-Dihydroxy-(E)-cinnamoyl]-5-hydroxyanthranilic acid ; Avenanthramide C (Collins) |
| Chemical Formula | C16H13NO6 |
| Aglycones | Avenanthramide 2c |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC(=O)C1=CC(O)=CC=C1NC(=O)C=CC1=CC(O)=C(O)C=C1 |
Avenanthramide 2c
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 315.28 | 5 | 7 | 127.08 | 2.04 | 23 | 4 | 265.31 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.986 | 130.673 | Moderate | Binder | Undefined | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | No Hit | Plausible |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Non-Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.