Identification
| Names | Naringin 6'-malonate |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanones |
| Family | Flavanones |
| Synonyms | Naringenin 7-O-(6"-malonate-neohesperidoside) |
| Chemical Formula | C30H34O17 |
| Aglycones | Naringenin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@H](O)[C@H]1O |
Naringin 6'-malonate
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 828.73 | 11 | 22 | 347.59 | -2.45 | 58 | 13 | 682.12 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -2.155 | 352.313 | Very Low | Non - 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 | No Hit |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | None | Non - Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.