Summary

IMPPAT Phytochemical identifier: IMPHY010191

Phytochemical name: 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Synonymous chemical names:
chinensinaphthol

External chemical identifiers:
CID:332529, ChEMBL:CHEMBL495476, ZINC:ZINC000001574725, SureChEMBL:SCHEMBL4096679

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O

InChI:
InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3

InChIKey:
ZYUVOQCJYNAWNV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))O

Functional groups:
c1cOCO1, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4

Scaffold Graph/Node level:
OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21

Scaffold Graph level:
CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.959

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Chemical structure download