Summary

IMPPAT Phytochemical identifier: IMPHY006658

Phytochemical name: Pentagalloylglucose

Synonymous chemical names:
1,2,3,4,6-penta-o-galloyl-beta-d-glucose, 1,2,3,4,6-penta-o-galloyl-β-d-glucose, 1,2,3,4,6-pentagalloylglucose, beta-penta-o-galloyl-d-glucose, glucose, 1,2,3,4,6-penta-o-galloyl, pentagalloyl glucose

External chemical identifiers:
CID:65238, ChEMBL:CHEMBL382408, ChEBI:18082, ZINC:ZINC000169292785, FDASRS:3UI3K8W93I, SureChEMBL:SCHEMBL640108, MolPort-001-741-210

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Chemical structure information

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

InChI:
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

InChIKey:
QJYNZEYHSMRWBK-NIKIMHBISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1OC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.617

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Chemical structure download