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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP005811

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Formula: C69H70O36  |  Mol. Weight: 1475.30 g/mol

IUPAC: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

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Overview

Molecular Formula C69H70O36
Molecular Weight 1475.30 g/mol
Canonical SMILES C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C=CC(=O)OCC4C(C(C(C(O4)OC5=CC(=CC(=C5O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)C8=C(C=C9C(=CC(=O)C=C9O8)O)OC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy