Summary

IMPPAT Phytochemical identifier: IMPHY002719

Phytochemical name: Iriskumaonin methyl ether

Synonymous chemical names:
iriskumaonin methyl ether

External chemical identifiers:
CID:14507159, ZINC:ZINC000014646073

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1

InChI:
InChI=1S/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3

InChIKey:
QXGISKPRHNUTQA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccoccc6=O))cOC))ccc6)OCO5

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCOC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21

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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: 1.085

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Chemical structure download