|
Menu

COCONUT Compound

quercetin-3'-glucoside

CNP0169798.1 · C21H20O12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namequercetin-3'-glucoside
IUPAC Name3,5,7-trihydroxy-2-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
COCONUT IDCNP0169798.1
InChIKeyYLWQTYZKYGNKPI-HMGRVEAOSA-N
InChIInChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(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
SMILESO=C1C(O)=C(C2=CC=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C12

Properties

Molecular FormulaC21H20O12
Molecular Weight464.38
Exact Mass464.09548
Log P (ALogP)-0.54
TPSA210.51
H-Bond Donors / Acceptors8 / 12
Rotatable Bonds4
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.24
NP-likeness2.19

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavonoid glycosides

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (6)

  1. 10.1002/PCA.2695
  2. 10.1007/S10600-008-9067-2
  3. 10.1016/0031-9422(94)00591-G
  4. 10.1016/S0031-9422(00)80678-0
  5. 10.1016/j.foodchem.2013.01.065
  6. 10.3891/ACTA.CHEM.SCAND.31B-0329

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.