Summary

IMPPAT Phytochemical identifier: IMPHY013560

Phytochemical name: Trigalloylglucose

Synonymous chemical names:
trigalloylglucose

External chemical identifiers:
CID:90116889, SureChEMBL:SCHEMBL15667245

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Chemical structure information

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

InChI:
InChI=1S/C27H24O18/c28-7-17(35)24(42)26(44,22(40)9-3-13(31)20(38)14(32)4-9)27(45,23(41)10-5-15(33)21(39)16(34)6-10)25(43)18(36)8-1-11(29)19(37)12(30)2-8/h1-6,17,24,28-35,37-39,42,44-45H,7H2/t17-,24-,26+,27+/m1/s1

InChIKey:
UHDJFCOJSFPKML-UOAHBSSISA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CC(C(O)C1CCCCC1)C(O)C(O)C1CCCCC1)C1CCCCC1

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.538

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Chemical structure download