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COCONUT Compound

Hexamethylquercetagetin

CNP0108353.0 · C21H22O8 · View on COCONUT ↗

2D Structure

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Identifiers

NameHexamethylquercetagetin
IUPAC Name2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-chromen-4-one
COCONUT IDCNP0108353.0
CAS1251-84-9
InChIKeyCHXSDKWBSFDZEU-UHFFFAOYSA-N
InChIInChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3
SMILESCOC1=CC=C(C2=C(OC)C(=O)C3=C(OC)C(OC)=C(OC)C=C3O2)C=C1OC

Properties

Molecular FormulaC21H22O8
Molecular Weight402.40
Exact Mass402.13147
Log P (ALogP)3.51
TPSA85.59
H-Bond Donors / Acceptors0 / 8
Rotatable Bonds7
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.59
NP-likeness0.83

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (14)

  1. 10.1002/cber.19660991120
  2. 10.1016/0031-9422(89)80084-6
  3. 10.1016/0305-1978(92)90038-F
  4. 10.1016/0305-1978(92)90038-f
  5. 10.1016/J.JPBA.2019.03.056
  6. 10.1016/S0021-9673(97)01131-X
  7. 10.1016/S0031-9422(03)00207-3
  8. 10.1021/NP0300784
  9. 10.1021/NP800721F
  10. 10.1021/np0300784
  11. 10.1021/np800721f
  12. 10.1055/S-2007-971700
  13. 10.1248/CPB.41.714
  14. 10.1248/CPB.49.1356

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.