DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Chrysoeriol 8-C-glucoside

ID MW HBD HBA
44258170  462.478
RB NOA Rings logP
111140.18

Function

Not available

Structures

SMILES:

COc1cc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)c3o2)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Chrysoeriol 8-C-glucoside

Vina score: -7.9

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Chrysoeriol 8-C-glucoside: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Chrysoeriol 8-C-glucoside in the SMILES input box.

Step 2 - Blind docking for Chrysoeriol 8-C-glucoside: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Chrysoeriol 8-C-glucoside to perform blind docking.