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COCONUT Compound

CNP0121061.1

CNP0121061.1 · C13H10O5 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0121061.1
InChIKeySGJNQVTUYXCBKH-HNQUOIGGSA-N
InChIInChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+
SMILESO=C1C=C(O)C=C(/C=C/C2=CC=C(O)C(O)=C2)O1

Properties

Molecular FormulaC13H10O5
Molecular Weight246.22
Exact Mass246.05282
Log P (ALogP)1.93
TPSA90.90
H-Bond Donors / Acceptors3 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.70
NP-likeness1.34

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassStyrylpyrones
NP ClassKavalactones and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Mentha piperita as “Mentha X piperita” in COCONUT
Commiphora wightii as “Commiphora mukul” in COCONUT

References (22)

  1. 10.1002/CBER.19771100327
  2. 10.1002/PTR.2543
  3. 10.1002/ptr.2543/abstract
  4. 10.1016/0031-9422(95)00717-2
  5. 10.1016/J.BMCL.2010.07.093
  6. 10.1016/J.BMCL.2015.05.081
  7. 10.1016/S0031-9422(00)97710-0
  8. 10.1016/S0031-9422(96)00543-2
  9. 10.1016/S0367-326X(03)00119-9
  10. 10.1016/S0953-7562(09)80443-7
  11. 10.1016/j.bmcl.2010.07.093
  12. 10.1016/j.bmcl.2015.05.081
  13. 10.1016/j.phytol.2018.04.022
  14. 10.1016/s0953-7562(09)80443-7
  15. 10.1021/JF2003943
  16. 10.1021/NP400234U
  17. 10.1021/NP50073A017
  18. 10.1021/np400234u
  19. 10.1039/JR9610004995
  20. 10.1039/jr9610004995
  21. 10.1055/S-2004-815491
  22. 10.1248/BPB.31.765

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.