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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP033859

Oenotherin T1

Formula: C102H72O67  |  Mol. Weight: 2369.60 g/mol

IUPAC: [(1R,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11R,12R,13R,14R,20R,25S,39S,40R,41S,42S)-11,39-diformyl-4,5,6,14,24,24,25,28,32,33,34,42,49,50,53,54-hexadecahydroxy-9,17,23,37,45,57,60-heptaoxo-12,40-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,26,30,38,44,58,61-nonaoxadecacyclo[39.13.4.213,21.118,29.03,8.019,27.020,25.031,36.046,51.052,56]henhexaconta-1(54),3,5,7,18(59),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy]-3,4,5-trihydroxybenzoate

Overview

Molecular Formula C102H72O67
Molecular Weight 2369.60 g/mol
Canonical SMILES C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC(C(COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)OC(C=O)C(C8C(COC(=O)C9=CC(=C(C(=C9C3=C(C(=C(C=C3C(=O)O8)O)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(C(OC(=O)C3=CC(=C(C(=C3OC3=C(C4=C(C5C(=CC(=O)C(C5(O4)O)(O)O)C(=O)O2)C(=C3)C(=O)O1)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy