Summary

IMPPAT Phytochemical identifier: IMPHY000973

Phytochemical name: Vignafuran

Synonymous chemical names:
vignafuran

External chemical identifiers:
CID:441958, ChEMBL:CHEMBL233767, ChEBI:9980, FDASRS:G9CLF6S56A

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Chemical structure information

SMILES:
COc1cc(O)ccc1c1cc2c(o1)cc(cc2)OC

InChI:
InChI=1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3

InChIKey:
YCDZKMJZSGRQML-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6cccco5)cccc6))OC

Functional groups:
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: 0.682

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Chemical structure download