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COCONUT Compound

CNP0238721.1

CNP0238721.1 · C20H20O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0238721.1
CAS20784-50-3
InChIKeyDUWPGRAKHMEPCM-IZZDOVSWSA-N
InChIInChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
SMILESCC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O

Properties

Molecular FormulaC20H20O4
Molecular Weight324.38
Exact Mass324.13616
Log P (ALogP)4.21
TPSA77.76
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness1.41

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 (32)

  1. 10.1007/S12272-015-0612-9
  2. 10.1007/s12272-015-0612-9
  3. 10.1016/0031-9422(90)85357-L
  4. 10.1016/0031-9422(94)00721-5
  5. 10.1016/0031-9422(96)00128-8
  6. 10.1016/J.BMC.2017.05.009
  7. 10.1016/J.FITOTE.2014.08.010
  8. 10.1016/J.JCHROMB.2005.04.008
  9. 10.1016/J.PHYMED.2009.05.015
  10. 10.1016/S0031-9422(01)00459-9
  11. 10.1016/S0031-9422(96)00644-9
  12. 10.1016/S0031-9422(97)00945-X
  13. 10.1016/S0031-9422(97)01114-X
  14. 10.1016/S0031-9422(99)00608-1
  15. 10.1016/S0304-3835(03)00466-X
  16. 10.1021/ACS.JNATPROD.6B00783
  17. 10.1021/NP010288L
  18. 10.1021/NP058080D
  19. 10.1021/NP0600346
  20. 10.1021/NP50060A006
  21. 10.1021/NP500834D
  22. 10.1021/NP800535G
  23. 10.1021/NP960157Y
  24. 10.1021/np0600346
  25. 10.1021/np800535g
  26. 10.1055/S-2001-10621
  27. 10.1089/JMF.2014.3196
  28. 10.1248/CPB.33.3811
  29. 10.1248/CPB.53.1054
  30. 10.1248/CPB.57.993
  31. 10.3987/COM-92-6050
  32. 10.3987/COM-95-7310

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.