Identification
| Names | 5-O-Galloylquinic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Hydroxybenzoic acids |
| Synonyms | Theogallin |
| Chemical Formula | C14H16O10 |
| Aglycones | Gallic acid |
| PubChem ID | 460894 |
| CAS ID | - |
| ChEBI ID | 9522 |
| SMILES | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O |
5-O-Galloylquinic acid
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 344.27 | 7 | 10 | 184.97 | -1.16 | 24 | 4 | 376.87 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -1.05 | 189.24 | 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 | No Hit | No Hit |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Non - Sensitizer | Non-Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.