Summary

IMPPAT Phytochemical identifier: IMPHY011561

Phytochemical name: Spiraeoside

Synonymous chemical names:
quercetin 4'-glucoside, quercetin-4'-glucoside, quercetin-4-glucoside, spiraeoside, spireoside

External chemical identifiers:
CID:5320844, ChEMBL:CHEMBL402947, ChEBI:75839, ZINC:ZINC000004349687, FDASRS:K2B74751XI, SureChEMBL:SCHEMBL1155660, MolPort-006-069-272

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)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)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

InChIKey:
OIUBYZLTFSLSBY-HMGRVEAOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O)))cocccO)ccc6c=O)c%10O))))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=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

---

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: 2.129

---

Chemical structure download