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COCONUT Compound

Chrysosplenetin

CNP0180331.0 · C19H18O8 · View on COCONUT ↗

2D Structure

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Identifiers

NameChrysosplenetin
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one
COCONUT IDCNP0180331.0
CAS603-56-5, 69234-29-3
InChIKeyNBVTYGIYKCPHQN-UHFFFAOYSA-N
InChIInChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
SMILESCOC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(OC)C=C3O2)=CC=C1O

Properties

Molecular FormulaC19H18O8
Molecular Weight374.35
Exact Mass374.10017
Log P (ALogP)2.91
TPSA107.59
H-Bond Donors / Acceptors2 / 8
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.70
NP-likeness1.28

Classification

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

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla; Matricaria recutita” in COCONUT
Artemisia annua as “Artemisia Annua; Artemisia annua L.” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (49)

  1. 10.1002/CHIN.200401163
  2. 10.1002/CHIN.200550192
  3. 10.1002/ptr.3441
  4. 10.1007/BF00236389
  5. 10.1007/BF00579497
  6. 10.1007/BF00579658
  7. 10.1007/BF00596766
  8. 10.1007/S10600-009-9422-Y
  9. 10.1016/0031-9422(88)80018-9
  10. 10.1016/0031-9422(89)80084-6
  11. 10.1016/0031-9422(89)85047-2
  12. 10.1016/0031-9422(90)89035-8
  13. 10.1016/0031-9422(91)83681-A
  14. 10.1016/0305-1978(91)90084-D
  15. 10.1016/0305-1978(92)90084-Q
  16. 10.1016/0305-1978(96)88878-8
  17. 10.1016/J.PHYTOCHEM.2006.04.015
  18. 10.1016/J.TET.2006.03.091
  19. 10.1016/S0031-9422(00)85924-5
  20. 10.1016/S0031-9422(00)89799-X
  21. 10.1016/S0031-9422(00)95197-5
  22. 10.1016/S0031-9422(03)00294-2
  23. 10.1016/S0031-9422(96)00521-3
  24. 10.1016/S0031-9422(96)00774-1
  25. 10.1016/S0031-9422(97)00127-1
  26. 10.1016/S0305-1978(02)00178-3
  27. 10.1016/S0305-1978(96)00099-3
  28. 10.1016/S0305-1978(98)00124-0
  29. 10.1016/S0367-326X(03)00147-3
  30. 10.1016/j.tet.2006.03.091
  31. 10.1016/s0305-1978(98)00124-0
  32. 10.1021/ACS.JNATPROD.2C00146
  33. 10.1021/ACS.JNATPROD.6B00839
  34. 10.1021/JM00036A012
  35. 10.1021/NP50075A029
  36. 10.1021/NP50090A006
  37. 10.1021/acs.jnatprod.5b01054
  38. 10.1055/S-2000-8538
  39. 10.1055/S-2007-969139
  40. 10.1055/S-2007-969816

Showing 40 of 49. 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.