Summary

IMPPAT Phytochemical identifier: IMPHY011618

Phytochemical name: quercetin 3-O-glucuronide

Synonymous chemical names:
miquelianin, quercetin 3-glucuronide, quercetin 3-o-beta-d-glucuronide, quercetin-3-glucuronide, quercetin-3-o-beta-d-glucuronide, querciturone

External chemical identifiers:
CID:5274585, ChEMBL:CHEMBL520546, ChEBI:66395, ZINC:ZINC000013515662, FDASRS:RY36PD0CQ2, SureChEMBL:SCHEMBL578422, MolPort-001-740-497

---

Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)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)/t14-,15-,16+,19-,21+/m0/s1

InChIKey:
DUBCCGAQYVUYEU-ZUGPOPFOSA-N

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

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

---

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

---

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

---

Chemical structure download