Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011221

Phytochemical name: 5,7-Dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

Synonymous chemical names:
Iristectorigenin B, iristectorigenin b

External chemical identifiers:
CID:CID_5491637

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)OC

InChI:
InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3

InChIKey:
CCRPIWFQMLICCY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccoccc6=O))cO)ccc6)O))OC

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

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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: 1.442

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Chemical structure download