Summary

IMPPAT Phytochemical identifier: IMPHY005669

Phytochemical name: Neoisoliquiritin

Synonymous chemical names:
neoisoliquiritin

External chemical identifiers:
CID:22524410, ZINC:ZINC000059772579

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)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)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19-,20-,21-/m1/s1

InChIKey:
XQWFHGOIUZFQPJ-XETXNTDKSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6))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=Cc1ccccc1)c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC(CC2CCCCC2)CC1

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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: 1.504

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Chemical structure download