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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP023930

3-Demethylsimmondsin 2'-(Z)-ferulate

Formula: C25H31NO12  |  Mol. Weight: 537.50 g/mol

IUPAC: [2-[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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Overview

Molecular Formula C25H31NO12
Molecular Weight 537.50 g/mol
Canonical SMILES COC1CC(C(=CC#N)C(C1O)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy