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COCONUT Compound

Quercetin 3,3'-dimethyl ether

CNP0304960.0 · C17H14O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameQuercetin 3,3'-dimethyl ether
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-chromen-4-one
COCONUT IDCNP0304960.0
CAS4382-17-6
InChIKeyFMEHGPQTMOPUGM-UHFFFAOYSA-N
InChIInChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
SMILESCOC1=CC(C2=C(OC)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O

Properties

Molecular FormulaC17H14O7
Molecular Weight330.29
Exact Mass330.07395
Log P (ALogP)2.59
TPSA109.36
H-Bond Donors / Acceptors3 / 7
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.68
NP-likeness1.46

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (50)

  1. 10.1007/S10600-007-0233-8
  2. 10.1007/S10600-011-9821-8
  3. 10.1016/0003-9861(65)90017-2
  4. 10.1016/0031-9422(86)88032-3
  5. 10.1016/0031-9422(88)83128-5
  6. 10.1016/0031-9422(89)80041-X
  7. 10.1016/0031-9422(89)80084-6
  8. 10.1016/0031-9422(89)85071-X
  9. 10.1016/0031-9422(93)85152-H
  10. 10.1016/0031-9422(93)85152-h
  11. 10.1016/0305-1978(92)90015-6
  12. 10.1016/0305-1978(92)90084-Q
  13. 10.1016/J.BIOPHA.2022.113754
  14. 10.1016/J.PHYTOCHEM.2005.07.006
  15. 10.1016/J.PHYTOCHEM.2009.04.008
  16. 10.1016/S0031-9422(00)80497-5
  17. 10.1016/S0031-9422(00)81697-0
  18. 10.1016/S0031-9422(00)81782-3
  19. 10.1016/S0031-9422(00)82416-4
  20. 10.1016/S0031-9422(00)83176-3
  21. 10.1016/S0031-9422(00)86519-X
  22. 10.1016/S0031-9422(00)86899-5
  23. 10.1016/S0031-9422(00)94793-9
  24. 10.1016/S0031-9422(00)97976-7
  25. 10.1016/S0031-9422(00)98561-3
  26. 10.1016/S0031-9422(01)00389-2
  27. 10.1016/S0031-9422(01)00415-0
  28. 10.1016/S0031-9422(02)00060-2
  29. 10.1016/S0031-9422(02)00083-3
  30. 10.1016/S0031-9422(02)00666-0
  31. 10.1016/S0031-9422(03)00112-2
  32. 10.1016/S0031-9422(97)00139-8
  33. 10.1016/S0031-9422(99)00110-7
  34. 10.1016/S0305-1978(96)00081-6
  35. 10.1016/S0305-1978(99)00045-9
  36. 10.1016/s0305-1978(99)00045-9
  37. 10.1021/NP990009I
  38. 10.1021/np50050a065
  39. 10.1021/np900772m
  40. 10.1055/s-2007-971429

Showing 40 of 50. See all references on COCONUT.

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.