Summary

IMPPAT Phytochemical identifier: IMPHY005058

Phytochemical name: Isosalipurposide

Synonymous chemical names:
isosalipurposide, isosalipurposide (4,2',4',6'-tetrahydroxychalcone-2'-glucoside), phlorizin chalcone

External chemical identifiers:
CID:5318659, ChEMBL:CHEMBL2430461, ChEBI:80486, ZINC:ZINC000013558213

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)/C=C/c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
WQCWELFQKXIPCN-JSYAWONVSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6C=O)/C=C/cccccc6))O)))))))))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)c1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1

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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: 1.786

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Chemical structure download