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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP019041

[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Formula: C63H72O33  |  Mol. Weight: 1357.20 g/mol

IUPAC: [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

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Overview

Molecular Formula C63H72O33
Molecular Weight 1357.20 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)C1=CC=C(C=C1)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy