Basic information
- CAS
79886-50-3- Standard SMILES
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1- InChIKey
RATQVALKDAUZBW-XPMKZLBQSA-N- Molecular formula
- C34H28O22
- Average molar mass
- 788.6 g/mol
- Monoisotopic mass
- 788.10722252
Overview
1,2,3,6-tetrakis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is a galloyl beta-D-glucose and a gallate ester.
Names & identifiers
- Preferred name
- 1,2,3,6-Tetra-O-Galloyl-Beta-D-Glucose
- IUPAC
- [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
- English name
- 1,2,3,6-tetragalloylglucose
- Molecular formula
- C34H28O22
- Molecular weight
- 788.58
Names & synonyms
1,2,3,6-Tetragalloylglucose79886-50-31,2,3,6-Tetrakis-O-galloyl-beta-D-glucose1,2,3,6-Tetra-O-galloyl-beta-D-glucoseCHEBI:17527NP-0036861,2,3,6-Tgg[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate4648S0G6991,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosebeta-D-Glucopyranose, 1,2,3,6-tetrakis(3,4,5-trihydroxybenzoate)((2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate
Show more names
1,2,3,6-Tetra-O-galloyl-β-D-glucose1,2,3,6-Tetra-O-galloyl-β-D-glucose1,2,3,6-Tetra-O-galloyl-D-glucose1,2,3,6-TETRA-ORTHO-GALLOYLGLUCOSE1,2,3,6-Tetragalloylglucose - [T94150]1,2,3,6-Tetra-O-galloy-β-D- glucopyranose
RefChem:44250TeGGCHEMBL4499471,2,3,6-Tetra-O-galloylglucose(2S,3R,4S,5R,6R)-5-Hydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2,3,4-triyl tris(3,4,5-trihydroxybenzoate)1,2,3,6-Tetra-O-galloyl-B-D-glucoseUNII-4648S0G6991,2,3,6-Tetragalloyl-beta-D-glucopyranose
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 377 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 13
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,340
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 198 · 198-200 °C
- Boiling point
- 1240.8 · 1240.8±65.0 °C(Predicted)
- Density
- 2.02 · 2.02±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Solid
- pka
- 8.37 · 8.37±0.15(Predicted)
- color
- White to off-white
- InChIKey
- RATQVALKDAUZBW-QAQOKRNJNA-N
- FDA UNII
- 4648 S0G699 · 4648S0G699
Chemistry & industry
Applications
Uses1,2,3,6-Tetragalloylglucose is a potent UDP glucuronosyltransferase 1 family, polypeptide A1 (UGT1A1) inhibitor, with a Ki of 1.68 μM[1].
Suppliers49 total
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Related reactions
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Compound notes
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