Identification
| Names | 4-Hydroxybenzoic acid 4-O-glucoside |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Hydroxybenzoic acids |
| Synonyms | Not Available |
| Chemical Formula | C13H16O8 |
| Aglycones | 4-Hydroxybenzoic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O |
4-Hydroxybenzoic acid 4-O-glucoside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 300.26 | 5 | 8 | 136.68 | -0.42 | 21 | 4 | 251.18 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.712 | 139.238 | 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 | Non - Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Non-Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.