Summary

IMPPAT Phytochemical identifier: IMPHY012756

Phytochemical name: Quercimeritrin

Synonymous chemical names:
quercetin -7-o-glucoside, quercetin-7-0-glucoside, quercetin-7-o-beta-d-glucoside, quercetin-7-o-glucoside, quercimeritrin

External chemical identifiers:
CID:5282160, ChEMBL:CHEMBL248726, ChEBI:28529, ZINC:ZINC000004654813, FDASRS:177033M1DL, SureChEMBL:SCHEMBL1305182, MolPort-002-512-139

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

InChIKey:
BBFYUPYFXSSMNV-HMGRVEAOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

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: Flavonols

NP-Likeness score: 2.092

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Chemical structure download