Summary

IMPPAT Phytochemical identifier: IMPHY007456

Phytochemical name: Quercetin pentamethyl ether

Synonymous chemical names:
quercetin pentamethyl ether, quercetin-pentamethyl ether

External chemical identifiers:
CID:97332, ChEMBL:CHEMBL19032, ZINC:ZINC000001705450, FDASRS:V6J41K636O, SureChEMBL:SCHEMBL2286327, MolPort-002-508-399

---

Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3

InChIKey:
ALGDHWVALRSLBT-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)occc6=O))OC)))cccccc6)OC)))OC

Functional groups:
c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 0.768

---

Chemical structure download