|
Menu

COCONUT Compound

CNP0335428.1

CNP0335428.1 · C9H8O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0335428.1
InChIKeyKKSDGJDHHZEWEP-SNAWJCMRSA-N
InChIInChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
SMILESO=C(O)/C=C/C1=CC=CC(O)=C1

Properties

Molecular FormulaC9H8O3
Molecular Weight164.16
Exact Mass164.04734
Log P (ALogP)1.49
TPSA57.53
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness0.79

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

Papaver somniferum as “Papaver somniferum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (24)

  1. 10.1007/BF00982301
  2. 10.1007/S11240-014-0506-4
  3. 10.1016/0031-9422(80)83209-2
  4. 10.1016/0305-1978(94)00092-U
  5. 10.1016/J.FOODCHEM.2013.07.016
  6. 10.1016/J.IFSET.2018.01.008
  7. 10.1016/J.JFOODENG.2005.05.061
  8. 10.1016/J.JPBA.2008.12.024
  9. 10.1016/S0021-9673(97)01259-4
  10. 10.1016/S0308-8146(98)00146-0
  11. 10.1016/S0963-9969(00)00072-7
  12. 10.1016/j.ab.2009.06.036
  13. 10.1021/JF00078A018
  14. 10.1021/JF020028P
  15. 10.1021/JF900695S
  16. 10.1046/J.1439-037X.2002.00574.X
  17. 10.1093/jn/133.6.1806
  18. 10.1104/PP.106.078428
  19. 10.1111/J.1365-2621.1987.TB14056.X
  20. 10.14233/AJCHEM.2014.16143A
  21. 10.1515/ZNC-2001-9-1012
  22. 10.17660/ACTAHORTIC.1999.479.17
  23. 10.3390/NU11020402
  24. 10.3945/jn.109.113613

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.