Summary

IMPPAT Phytochemical identifier: IMPHY015051

Phytochemical name: Miquelianin

Synonymous chemical names:
quercetin-3-o-glucuronide

External chemical identifiers:
CID:12004528, ChEMBL:CHEMBL1506682, SureChEMBL:SCHEMBL3733460

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)

InChIKey:
DUBCCGAQYVUYEU-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))OCOCC=O)O))CCC6O))O))O)))))))cccccc6)O))O

Functional groups:
CC(=O)O, CO, c=O, cO, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: 1.959

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Chemical structure download