Summary

IMPPAT Phytochemical identifier: IMPHY005051

Phytochemical name: Isoliquiritin

Synonymous chemical names:
isoliquiritin, liquiritin, iso

External chemical identifiers:
CID:5318591, ChEMBL:CHEMBL599763, ChEBI:80839, ZINC:ZINC000033832004, FDASRS:2Y348H1V4W, SureChEMBL:SCHEMBL676338, MolPort-001-742-630

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1

InChIKey:
YNWXJFQOCHMPCK-LXGDFETPSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)cccccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc(OC2CCCCO2)cc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCC(OC2CCCCO2)CC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2)CC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.516

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Chemical structure download