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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP037634

Agrimoniin

Formula: C82H54O52  |  Mol. Weight: 1871.30 g/mol

IUPAC: [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Overview

Molecular Formula C82H54O52
Molecular Weight 1871.30 g/mol
Canonical SMILES C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy

Therapeutics & Targets