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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP028166

Agrostemmasaponine 2

Formula: C71H110O36  |  Mol. Weight: 1539.60 g/mol

IUPAC: 6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[5-acetyl-4-hydroxy-3-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Overview

Molecular Formula C71H110O36
Molecular Weight 1539.60 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C(=O)C)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(CO1)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy