Summary

IMPPAT Phytochemical identifier: IMPHY003557

Phytochemical name: Digallic acid

Synonymous chemical names:
digallic-acid, m-digallic acid, m-digallic-acid

External chemical identifiers:
CID:341, ChEMBL:CHEMBL366356, ChEBI:30814, ZINC:ZINC000003869510, FDASRS:404KO0584X, SureChEMBL:SCHEMBL39415, MolPort-003-846-713

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O

InChI:
InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)

InChIKey:
COVFEVWNJUOYRL-UHFFFAOYSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))Occcccc6O))O)))C=O)O

Functional groups:
cC(=O)O, cO, cOC(c)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Depsides and depsidones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Depsides

NP-Likeness score: 0.743

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Chemical structure download