Summary

IMPPAT Phytochemical identifier: IMPHY004602

Phytochemical name: Irisolidone

Synonymous chemical names:
irisolidone, irisolidone (5,7-dihydroxy-6, 4'-dimethoxyisoflavone)

External chemical identifiers:
CID:5281781, ChEMBL:CHEMBL265945, ChEBI:5972, ZINC:ZINC000006484558, FDASRS:081ORX70ZR, SureChEMBL:SCHEMBL1974327, MolPort-005-944-801

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)OC

InChI:
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3

InChIKey:
VOOFPOMXNLNEOF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cO)ccc6)O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.195

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Chemical structure download