Summary

IMPPAT Phytochemical identifier: IMPHY002390

Phytochemical name: 3-6-Di-o-galloyl-glucose

Synonymous chemical names:
3-6-di-o-galloyl-glucose

Chemical structure information

SMILES:
O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)OC([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O

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

InChIKey:
LRSHPKZSGRNHIX-QZXNGLHOSA-N

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

Functional groups:
CO, COC(C)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CC(OC(=O)c2ccccc2)CCO1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CC(OC(O)C2CCCCC2)CCO1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC(C)C2CCCCC2)C1)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: 1.373

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Chemical structure download