Summary

IMPPAT Phytochemical identifier: IMPHY006447

Phytochemical name: Irigenin

Synonymous chemical names:
irigenin

External chemical identifiers:
CID:5464170, ChEMBL:CHEMBL487013, ChEBI:81409, ZINC:ZINC000005732527, FDASRS:6O4NX37350, SureChEMBL:SCHEMBL554864, MolPort-005-945-072

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)O)c1coc2c(c1=O)c(O)c(c(c2)O)OC

InChI:
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3

InChIKey:
TUGWPJJTQNLKCL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))O)))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: 1.369

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Chemical structure download