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COCONUT Compound

6-Methoxykaempferol 3-O-glucoside

CNP0355265.1 · C22H22O12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name6-Methoxykaempferol 3-O-glucoside
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0355265.1
CAS63422-27-5
InChIKeyPMKDGKVUENNUGX-OOVDEOTFSA-N
InChIInChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1
SMILESCOC1=C(O)C=C2OC(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C2=C1O

Properties

Molecular FormulaC22H22O12
Molecular Weight478.41
Exact Mass478.11113
Log P (ALogP)-0.24
TPSA199.51
H-Bond Donors / Acceptors7 / 12
Rotatable Bonds5
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.25
NP-likeness2.09

Classification

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

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua L.” in COCONUT

References (8)

  1. 10.1002/CHIN.200639217
  2. 10.1016/S0031-9422(00)84545-8
  3. 10.1016/S0031-9422(00)89581-3
  4. 10.1016/S0031-9422(99)00028-X
  5. 10.1021/NP200604K
  6. 10.1021/np200604k
  7. 10.1055/S-2007-971491
  8. 10.1055/s-2007-971491

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.