Summary

IMPPAT Phytochemical identifier: IMPHY004636

Phytochemical name: Liquiritigenin 7-beta-D-glucopyranoside

Synonymous chemical names:
liquiritin, neo, neoliquiritin

External chemical identifiers:
CID:51666248, ZINC:ZINC000033832982, FDASRS:5X51Y867TK, MolPort-046-790-348

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1

InChIKey:
HJBUYKZTEBZNSH-ZRWXNEIDSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)O[C@@H]CC6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: Flavanones

NP-Likeness score: 1.848

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Chemical structure download