Summary

IMPPAT Phytochemical identifier: IMPHY006157

Phytochemical name: 3,3'-Di-O-methylellagic acid

Synonymous chemical names:
3,3'-di-o-methyl ellagic acid, 3,3'-di-o-methyl-ellagic-acid, 3,3'-di-o-methylellagic acid, ellagic acid, 3,3'-di-o-methyl, ellagic acid,3,3'-di-o-methyl

External chemical identifiers:
CID:5488919, ChEMBL:CHEMBL487203, ZINC:ZINC000001280637, SureChEMBL:SCHEMBL941032, MolPort-000-769-536

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Chemical structure information

SMILES:
COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC

InChI:
InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3

InChIKey:
KLAGYIBJNXLDTL-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O))OC

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cccc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CCCC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CCCC3C(C)CC4CCCC1C4C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.054

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Chemical structure download