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COCONUT Compound

CNP0290830.1

CNP0290830.1 · C10H10O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0290830.1
InChIKeyCCRCUPLGCSFEDV-BQYQJAHWSA-N
InChIInChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
SMILESCOC(=O)/C=C/C1=CC=CC=C1

Properties

Molecular FormulaC10H10O2
Molecular Weight162.19
Exact Mass162.06808
Log P (ALogP)1.87
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness0.40

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT

References (38)

  1. 10.1002/CBDV.201100039
  2. 10.1002/FFJ.2730070108
  3. 10.1002/FFJ.2730070603
  4. 10.1002/ffj.2730020105
  5. 10.1002/ffj.2730080306
  6. 10.1007/BF01959201
  7. 10.1016/0031-9422(81)83082-8
  8. 10.1016/0031-9422(88)83115-7
  9. 10.1016/0031-9422(96)83287-0
  10. 10.1016/0305-1978(85)90037-7
  11. 10.1016/0378-8741(81)90038-6
  12. 10.1016/J.FOODCHEM.2006.01.045
  13. 10.1016/J.FOODCHEM.2007.07.062
  14. 10.1016/J.FOODRES.2010.03.001
  15. 10.1016/S0031-9422(00)84791-3
  16. 10.1016/S0031-9422(00)84946-8
  17. 10.1016/S0031-9422(00)86811-9
  18. 10.1016/S0031-9422(00)94541-2
  19. 10.1016/S0031-9422(96)00723-6
  20. 10.1016/S0031-9422(98)80083-6
  21. 10.1016/j.phytol.2012.03.017
  22. 10.1021/JF00122A019
  23. 10.1021/JF0402633
  24. 10.1021/JF60218A031
  25. 10.1021/NP50059A016
  26. 10.1021/NP50094A002
  27. 10.1021/np300713c
  28. 10.1055/S-0028-1097783
  29. 10.1055/S-2001-11513
  30. 10.1055/S-2006-957857
  31. 10.1071/CH9682585
  32. 10.1080/10286020802514622
  33. 10.1080/10412905.1995.9698514
  34. 10.1080/10412905.1995.9698553
  35. 10.1248/CPB.57.1352
  36. 10.12692/IJB/12.4.370-382
  37. 10.1271/BBB.62.1546
  38. 10.3109/13880209409083015

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.