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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP001552

Cynarasaponin E

Formula: C42H66O15  |  Mol. Weight: 811.00 g/mol

IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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Overview

Molecular Formula C42H66O15
Molecular Weight 811.00 g/mol
Canonical SMILES CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy