BIMP Logo
SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP024429

Theasaponin B1

Formula: C65H94O27  |  Mol. Weight: 1307.40 g/mol

IUPAC: 6-[[8,9-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Overview

Molecular Formula C65H94O27
Molecular Weight 1307.40 g/mol
Canonical SMILES CC(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C9C1(C(C(C(C9)(C)C)OC(=O)C=CC1=CC=CC=C1)OC(=O)C)CO)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy