Summary

IMPPAT Phytochemical identifier: IMPHY011329

Phytochemical name: Liquiritigenin-7,4'-diglucoside

Synonymous chemical names:
liquiritigenin-7,4'-diglucoside

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16?,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1

InChIKey:
UCUBMAVPVJYHIR-FLNFHCQJSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))CCC=O)ccO6)cccc6))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O))))))))))))))))))[C@@H][C@@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)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: 1.258

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Chemical structure download