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COCONUT Compound

CNP0226187.2

CNP0226187.2 · C16H14O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0226187.2
InChIKeyQJKMIJNRNRLQSS-WEVVVXLNSA-N
InChIInChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+
SMILESCOC1=CC(O)=CC=C1/C=C/C(=O)C1=CC=C(O)C=C1

Properties

Molecular FormulaC16H14O4
Molecular Weight270.28
Exact Mass270.08921
Log P (ALogP)3.00
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.66
NP-likeness0.41

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassChalcones
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (34)

  1. 10.1002/CHIN.200407267
  2. 10.1016/0031-9422(88)80455-2
  3. 10.1016/0031-9422(92)83481-D
  4. 10.1016/0305-1978(93)90090-E
  5. 10.1016/J.BMC.2004.06.009
  6. 10.1016/J.BMC.2009.11.027
  7. 10.1016/J.BMC.2017.05.009
  8. 10.1016/J.BMCL.2009.07.054
  9. 10.1016/J.BMCL.2010.11.016
  10. 10.1016/J.CHROMA.2011.09.030
  11. 10.1016/S0031-9422(00)82219-0
  12. 10.1016/S0031-9422(00)83745-0
  13. 10.1016/S0031-9422(01)00268-0
  14. 10.1016/S0031-9422(98)00623-2
  15. 10.1016/j.bmc.2009.11.027
  16. 10.1016/j.bmc.2017.05.009
  17. 10.1016/j.bmcl.2010.11.016
  18. 10.1016/j.foodchem.2013.03.089
  19. 10.1021/JF00055A007
  20. 10.1021/acs.jnatprod.5b00877
  21. 10.1021/acs.jnatprod.9b00262
  22. 10.1055/S-2006-960950
  23. 10.1104/PP.105.4.1427
  24. 10.1248/CPB.33.3811
  25. 10.1248/CPB.39.1238
  26. 10.1248/CPB.42.1056
  27. 10.1248/CPB.45.1485
  28. 10.1248/CPB.46.1511
  29. 10.1248/CPB.48.1286
  30. 10.1248/CPB.51.1095
  31. 10.1248/CPB.54.1037
  32. 10.1248/cpb.54.1037
  33. 10.1271/BBB.63.1618
  34. 10.3987/COM-89-5304

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.