Summary

IMPPAT Phytochemical identifier: IMPHY001918

Phytochemical name: Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate

Synonymous chemical names:
2-(4-hydroxy-2-methoxy-phenyl)-6-methoxy-benzofuran-3-carboxylic-acid

External chemical identifiers:
CID:11738939, ChEBI:174407, ZINC:ZINC000013340678

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Chemical structure information

SMILES:
COC(=O)c1c(oc2c1ccc(c2)OC)c1ccc(cc1OC)O

InChI:
InChI=1S/C18H16O6/c1-21-11-5-7-12-15(9-11)24-17(16(12)18(20)23-3)13-6-4-10(19)8-14(13)22-2/h4-9,19H,1-3H3

InChIKey:
FFAIKFRIUGUDRP-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccocc5cccc6)OC))))))))cccccc6OC))))O

Functional groups:
cC(=O)OC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2cc3ccccc3o2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 0.551

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Chemical structure download