Summary

IMPPAT Phytochemical identifier: IMPHY007116

Phytochemical name: 2',4'-Dihydroxychalcone 4'-glucoside

Synonymous chemical names:
2',4-dihydroxychalcone-4-glucoside

External chemical identifiers:
CID:6857762, ChEMBL:CHEMBL3039237

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-7-8-14(16(24)10-13)15(23)9-6-12-4-2-1-3-5-12/h1-10,17-22,24-27H,11H2/b9-6+/t17-,18-,19+,20-,21-/m1/s1

InChIKey:
SYDNPHFWTKACIZ-QXUFBKIYSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6))))))))))))))[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: 1.393

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Chemical structure download