|
Menu

COCONUT Compound

CNP0173530.1

CNP0173530.1 · C10H10O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0173530.1
InChIKeyNITWSHWHQAQBAW-QPJJXVBHSA-N
InChIInChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
SMILESCOC(=O)/C=C/C1=CC=C(O)C=C1

Properties

Molecular FormulaC10H10O3
Molecular Weight178.19
Exact Mass178.06299
Log P (ALogP)1.58
TPSA46.53
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness0.87

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

Tephrosia purpurea as “Tephrosia purpurea subsp. apollinea” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (62)

  1. 10.1002/JCCS.199800016
  2. 10.1002/JCCS.199900010
  3. 10.1002/JCCS.200100177
  4. 10.1002/JCCS.200300022
  5. 10.1007/S10600-011-9826-3
  6. 10.1007/S10600-011-9915-3
  7. 10.1016/0031-9422(75)83052-4
  8. 10.1016/0031-9422(75)83061-5
  9. 10.1016/0031-9422(79)83037-X
  10. 10.1016/0031-9422(83)80215-5
  11. 10.1016/0031-9422(90)87105-4
  12. 10.1016/0031-9422(92)80458-Q
  13. 10.1016/0031-9422(94)00943-N
  14. 10.1016/0031-9422(95)00248-6
  15. 10.1016/0031-9422(95)00790-3
  16. 10.1016/0031-9422(96)00212-9
  17. 10.1016/J.BMCL.2013.04.011
  18. 10.1016/J.FITOTE.2010.05.019
  19. 10.1016/J.FOODRES.2014.05.051
  20. 10.1016/J.PHYTOCHEM.2007.01.021
  21. 10.1016/J.PHYTOL.2011.07.005
  22. 10.1016/S0031-9422(00)83819-4
  23. 10.1016/S0031-9422(00)84992-4
  24. 10.1016/S0031-9422(00)90814-8
  25. 10.1016/S0031-9422(00)98545-5
  26. 10.1016/S0031-9422(03)00422-9
  27. 10.1016/S0968-0896(00)00225-X
  28. 10.1016/j.bmcl.2013.04.011
  29. 10.1021/NP000496Y
  30. 10.1021/NP010091T
  31. 10.1021/NP0104469
  32. 10.1021/NP030034V
  33. 10.1021/NP030150Y
  34. 10.1021/NP050060O
  35. 10.1021/NP060369N
  36. 10.1021/NP0702786
  37. 10.1021/NP300609U
  38. 10.1021/NP800147Z
  39. 10.1021/NP800689B
  40. 10.1021/acs.jnatprod.5b00161

Showing 40 of 62. 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.