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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP010193

calyxin I

Formula: C42H38O9  |  Mol. Weight: 686.70 g/mol

IUPAC: (E)-1-[(2S,4S,4aS,5R,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

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Overview

Molecular Formula C42H38O9
Molecular Weight 686.70 g/mol
Canonical SMILES COC1=C(C2=C(C3CC(OC(C3C(O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)C=CC7=CC=C(C=C7)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy