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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP014387

7-O-(4-beta-D-glucopyranosyloxy-3-methoxybenzoyl)secologanolic acid

Formula: C30H40O18  |  Mol. Weight: 688.60 g/mol

IUPAC: (2S,3R,4S)-3-ethenyl-4-[2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

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Overview

Molecular Formula C30H40O18
Molecular Weight 688.60 g/mol
Canonical SMILES COC1=C(C=CC(=C1)C(=O)OCCC2C(C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy