Summary

IMPPAT Phytochemical identifier: IMPHY004328

Phytochemical name: Quercetin 3,4'-diglucoside

Synonymous chemical names:
4-o-beta-d-glucopyranoside-hirsutrin, quercetin 3,4'-diglucoside, quercetin-3,4'-diglucoside

External chemical identifiers:
CID:5320835, ChEMBL:CHEMBL1098352, ChEBI:131498, ZINC:ZINC000049781425, SureChEMBL:SCHEMBL934200, MolPort-019-937-450

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

InChIKey:
RPVIQWDFJPYNJM-DEFKTLOSSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O)))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCC(CC3CCCCC3)CC2)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: 1.643

---

Chemical structure download