Summary

IMPPAT Phytochemical identifier: IMPHY010983

Phytochemical name: Quercetagitrin

Synonymous chemical names:
quercetagetin-7-glucoside (quercetagetrin), quercetagitrin

External chemical identifiers:
CID:5320826, ChEMBL:CHEMBL496680, FDASRS:4DX1W79Z8Y, SureChEMBL:SCHEMBL3266733, MolPort-044-754-065

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1

InChIKey:
IDTDRZPBDLMCLB-HSOQPIRZSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccccccc6)O))O)))))cc=O)c6cc%10O))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: 2.164

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Chemical structure download