BIMP Logo
SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP018739

Bougainvillein-r-I

Formula: C30H36N2O18  |  Mol. Weight: 712.60 g/mol

IUPAC: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate

3D View Find Similar

Overview

Molecular Formula C30H36N2O18
Molecular Weight 712.60 g/mol
Canonical SMILES C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy