Summary

IMPPAT Phytochemical identifier: IMPHY004708

Phytochemical name: Iriskumaonin

Synonymous chemical names:
iriskumaonin

External chemical identifiers:
CID:44257359, ZINC:ZINC000014646071

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Chemical structure information

SMILES:
COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(c(c1)O)OC

InChI:
InChI=1S/C18H14O7/c1-21-12-4-3-9(5-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3

InChIKey:
MIBAZEBIDCWHGM-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5ccc9c=O)cco6))cccccc6)O))OC

Functional groups:
c1cOCO1, c=O, cO, 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: 1.415

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Chemical structure download