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Chemical structure of 1,2,3,6-Tetragalloylglucose

GC34448

1,2,3,6-Tetragalloylglucose

Also known as [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

1,2,3,6-Tetragalloylglucose is a potent UDP glucuronosyltransferase 1 family, polypeptide A1 (UGT1A1) inhibitor, with a Ki of 1·68 μM

ChemicalCAS79886-50-3MW788.57FormulaC34H28O22
CAS number
79886-50-3
Molecular weight
788.57
Formula
C34H28O22
Solubility
DMSO ： 100 mg/mL (126·81 mM; Need ultrasonic)
InChIKey
RATQVALKDAUZBW-XPMKZLBQSA-N
Catalogue number
GC34448
Brand
GLPBIO
Computed properties PubChem CID 73178 · XLogP 1.5 · TPSA 377 Ų · H-bond donors 13
XLogP
1.5
TPSA
377 Ų
H-bond donors
13
H-bond acceptors
22
Rotatable bonds
13
Heavy atoms
56

SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

Computed descriptors from PubChem (CID 73178), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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