Summary

IMPPAT Phytochemical identifier: IMPHY001752

Phytochemical name: Isoferreirin

Synonymous chemical names:
isoferreirin, isoferreirin(5,7,4’-trihydroxy-2?-methoxy isoflavanone)

External chemical identifiers:
CID:156743, ChEBI:174882

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Chemical structure information

SMILES:
COc1cc(O)ccc1C1COc2c(C1=O)c(O)cc(c2)O

InChI:
InChI=1S/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3

InChIKey:
VODZWHSRITUHNI-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CCOccC6=O))cO)ccc6)O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1c1ccccc1

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: Isoflavanones

NP-Likeness score: 1.823

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Chemical structure download