Rutin

ID	MW	HBD	HBA
5280805	610.5	10	11

RB	NOA	Rings	logP
16	16	5	-0.33

Function

DrugBank ID:

DB01698

Description:

A flavonol glycoside found in many plants, including buckwheat; tobacco; forsythia; hydrangea; viola, etc. It has been used therapeutically to decrease capillary fragility. [DrugBank]

Targets:

Aldo-keto reductase family 1 member C3 (Humans); Carbonyl reductase [NADPH] 1 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

2D structures:

3D structures:

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Rutin

Vina score: -8.2

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

Step 1 - Target prediction for Rutin: SwissTargetPrediction

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

Step 2 - Blind docking for Rutin: 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 Rutin to perform blind docking.

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