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COCONUT Compound

Bergapten

CNP0211069.0 · C12H8O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameBergapten
IUPAC Name4-methoxyfuro[3,2-g]chromen-7-one
COCONUT IDCNP0211069.0
CAS484-20-8
InChIKeyBGEBZHIAGXMEMV-UHFFFAOYSA-N
InChIInChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
SMILESCOC1=C2C=COC2=CC2=C1C=CC(=O)O2

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-likeness1.04

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
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (288)

  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. 10.1002/0471684228.EGP01775
  4. 10.1002/9780470744307.gat218
  5. 10.1002/CBDV.200900326
  6. 10.1002/CHIN.200047207
  7. 10.1002/CHIN.200323173
  8. 10.1002/CHIN.200333216
  9. 10.1002/HLCA.19430260503
  10. 10.1002/HLCA.19970800507
  11. 10.1002/HLCA.201000250
  12. 10.1002/JCCS.197000012
  13. 10.1002/JCCS.200300024
  14. 10.1002/JCCS.200300178
  15. 10.1002/JHRC.1240080305
  16. 10.1002/JHRC.1240181213
  17. 10.1002/JSFA.2979
  18. 10.1002/PCA.2800030108
  19. 10.1002/PCA.2800040508
  20. 10.1002/PTR.2650080409
  21. 10.1002/RCM.3559
  22. 10.1002/RECL.19680870808
  23. 10.1002/biuz.19840140514
  24. 10.1002/food.19880321030
  25. 10.1007/BF00055511
  26. 10.1007/BF00563357
  27. 10.1007/BF00563460
  28. 10.1007/BF00563962
  29. 10.1007/BF00564813
  30. 10.1007/BF00565846
  31. 10.1007/BF00566351
  32. 10.1007/BF00566803
  33. 10.1007/BF00567813
  34. 10.1007/BF00567814
  35. 10.1007/BF00570681
  36. 10.1007/BF00570685
  37. 10.1007/BF00570686
  38. 10.1007/BF00571230
  39. 10.1007/BF00571232
  40. 10.1007/BF00575186

Showing 40 of 288. 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.