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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP026136

6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-S-[(1Z)-5-(methanesulfinyl)-N-sulfopent-4-enimidoyl]-1-thio-beta-D-glucopyranose

Formula: C23H31NO13S3  |  Mol. Weight: 625.70 g/mol

IUPAC: (Z)-[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]sulfanylpent-4-enylidene]sulfamic acid

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Overview

Molecular Formula C23H31NO13S3
Molecular Weight 625.70 g/mol
Canonical SMILES COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)SC(=NS(=O)(=O)O)CCC=CS(=O)C)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy