Summary

IMPPAT Phytochemical identifier: IMPHY000865

Phytochemical name: [(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

Synonymous chemical names:
2-3-di-o-galloyl-glucose

External chemical identifiers:
CID:471118, ChEMBL:CHEMBL518217, ZINC:ZINC000032023246

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20-/m1/s1

InChIKey:
LRRLFFLVWQTQGZ-WRMYNCHHSA-N

DeepSMILES:
OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CO, CO[C@H](C)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCOCC1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCOCC1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1CC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.392

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Chemical structure download