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COCONUT Compound

Psoralen

CNP0328096.0 · C11H6O3 · View on COCONUT ↗

2D Structure

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Identifiers

NamePsoralen
IUPAC Namefuro[3,2-g]chromen-7-one
COCONUT IDCNP0328096.0
CAS66-97-7
InChIKeyZCCUUQDIBDJBTK-UHFFFAOYSA-N
InChIInChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
SMILESO=C1C=CC2=CC3=C(C=C2O1)OC=C3

Properties

Molecular FormulaC11H6O3
Molecular Weight186.17
Exact Mass186.03169
Log P (ALogP)2.54
TPSA43.35
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.94

Classification

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

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (187)

  1. 10.1002/(SICI)1521-3773(19990201)38:3<400::AID-ANIE400>3.0.CO;2-K
  2. 10.1002/9780470744307.gat218
  3. 10.1002/CBDV.200900326
  4. 10.1002/CHIN.200047207
  5. 10.1002/HLCA.19500330631
  6. 10.1002/HLCA.19970800507
  7. 10.1002/JCCS.200300024
  8. 10.1002/JCCS.200400067
  9. 10.1002/JCCS.200400159
  10. 10.1002/PCA.2800030108
  11. 10.1002/PCA.2800040508
  12. 10.1002/PCA.2800050308
  13. 10.1002/PCA.2800050609
  14. 10.1002/PTR.2650040604
  15. 10.1002/biuz.19840140514
  16. 10.1002/food.19880321030
  17. 10.1006/PMPP.1993.1014
  18. 10.1007/BF00564008
  19. 10.1007/BF00564125
  20. 10.1007/BF00566603
  21. 10.1007/BF00567813
  22. 10.1007/BF00570685
  23. 10.1007/BF00570686
  24. 10.1007/BF00575725
  25. 10.1007/BF00579069
  26. 10.1007/BF00579494
  27. 10.1007/BF00579656
  28. 10.1007/BF00580082
  29. 10.1007/BF00630133
  30. 10.1007/BF00636001
  31. 10.1007/BF00983948
  32. 10.1007/BF00993729
  33. 10.1007/BF01021776
  34. 10.1007/BF01134615
  35. 10.1007/BF01374036
  36. 10.1007/BF01946434
  37. 10.1007/BF02249699
  38. 10.1007/BF02968244
  39. 10.1007/BF02975883
  40. 10.1007/BF02976373

Showing 40 of 187. 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.