Summary

IMPPAT Phytochemical identifier: IMPHY005888

Phytochemical name: 3,4'-Di-O-methylellagic acid

Synonymous chemical names:
3,4'-di-o-methyl-ellagic acid, 3,4’-di-o-methylellagic, ellagic acid,3,4,'-di-o-methyl

External chemical identifiers:
CID:5491816, ChEBI:175203, ZINC:ZINC000015150645, MolPort-039-338-533

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Chemical structure information

SMILES:
COc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3OC)O

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

InChIKey:
SUBZWRYOAOVYOC-UHFFFAOYSA-N

DeepSMILES:
COcccc=O)occc6cc%10O))oc=O)c6ccc%10OC)))O

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: 1.463

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Chemical structure download