Identification
| Names | Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Methoxyflavonols |
| Synonyms | Not Available |
| Chemical Formula | C33H40O22 |
| Aglycones | Not Available |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC=C(O)C(O)=C2)C=C1O |
Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-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 |
|---|---|---|---|---|---|---|---|
| 788.66 | 13 | 22 | 357.81 | -3.47 | 55 | 11 | 636.8 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -3.471 | 359.343 | 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 | Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.