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COCONUT Compound

methoxsalen

CNP0214931.0 · C12H8O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namemethoxsalen
IUPAC Name9-methoxyfuro[3,2-g]chromen-7-one
COCONUT IDCNP0214931.0
CAS298-81-7, 12692-94-3
InChIKeyQXKHYNVANLEOEG-UHFFFAOYSA-N
InChIInChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
SMILESCOC1=C2OC=CC2=CC2=C1OC(=O)C=C2

Properties

Molecular FormulaC12H8O4
Molecular Weight216.19
Exact Mass216.04226
Log P (ALogP)2.55
TPSA52.58
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.59
NP-likeness1.26

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassFurocoumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCoumarins and derivatives
Chemical SubclassFuranocoumarins

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Murraya koenigii as “Murraya koenigii” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (214)

  1. 10.1002/(SICI)1099-1565(199909/10)10:5<268::AID-PCA467>3.0.CO;2-Z
  2. 10.1002/(SICI)1099-1573(1998)12:1+<S25::AID-PTR239>3.0.CO;2-N
  3. 10.1002/9780470744307.gat218
  4. 10.1002/CHIN.200047207
  5. 10.1002/CHIN.200333216
  6. 10.1002/HLCA.19970800507
  7. 10.1002/HLCA.201000017
  8. 10.1002/JCCS.197000012
  9. 10.1002/JCCS.200300024
  10. 10.1002/JHRC.1240181213
  11. 10.1002/PCA.2800030108
  12. 10.1002/PCA.687
  13. 10.1002/PTR.2650040604
  14. 10.1002/PTR.2650080409
  15. 10.1002/RCM.3559
  16. 10.1002/RECL.19680870808
  17. 10.1002/biuz.19840140514
  18. 10.1002/food.19880321030
  19. 10.1007/BF00391272
  20. 10.1007/BF00563460
  21. 10.1007/BF00563962
  22. 10.1007/BF00566351
  23. 10.1007/BF00569816
  24. 10.1007/BF00570686
  25. 10.1007/BF00575186
  26. 10.1007/BF00575725
  27. 10.1007/BF00579494
  28. 10.1007/BF00580082
  29. 10.1007/BF00598366
  30. 10.1007/BF00600845
  31. 10.1007/BF00630133
  32. 10.1007/BF00993729
  33. 10.1007/BF01014095
  34. 10.1007/BF01016480
  35. 10.1007/BF01134615
  36. 10.1007/BF01946434
  37. 10.1007/BF02066241
  38. 10.1007/BF02098388
  39. 10.1007/BF02249699
  40. 10.1007/BF02968244

Showing 40 of 214. 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.