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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP093339

Lithospermate B

Formula: C36H28MgO16  |  Mol. Weight: 740.90 g/mol

IUPAC: magnesium;2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate

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Overview

Molecular Formula C36H28MgO16
Molecular Weight 740.90 g/mol
Canonical SMILES C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2]

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy

Therapeutics & Targets

Disease Associations