DrugDevCovid19

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

Chrysophanol 8-(6-galloylglucoside)

ID	MW	HBD	HBA
78384671	568.5	7	10

RB	NOA	Rings	logP
13	13	5	1.88

Function

Not available

Structures

SMILES:

Cc1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O)c1C2=O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Chrysophanol 8-(6-galloylglucoside)

Vina score: -9.4

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

Step 1 - Target prediction for Chrysophanol 8-(6-galloylglucoside): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Chrysophanol 8-(6-galloylglucoside) in the SMILES input box.

Step 2 - Blind docking for Chrysophanol 8-(6-galloylglucoside): 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 Chrysophanol 8-(6-galloylglucoside) to perform blind docking.