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COCONUT Compound

Isopimpinellin

CNP0153549.0 · C13H10O5 · View on COCONUT ↗

2D Structure

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Identifiers

NameIsopimpinellin
IUPAC Name4,9-dimethoxyfuro[3,2-g]chromen-7-one
COCONUT IDCNP0153549.0
CAS482-27-9
InChIKeyDFMAXQKDIGCMTL-UHFFFAOYSA-N
InChIInChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
SMILESCOC1=C2C=COC2=C(OC)C2=C1C=CC(=O)O2

Properties

Molecular FormulaC13H10O5
Molecular Weight246.22
Exact Mass246.05282
Log P (ALogP)2.56
TPSA61.81
H-Bond Donors / Acceptors0 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness1.25

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
Vitex negundo as “Vitex negundo” in COCONUT

References (169)

  1. 10.1002/(SICI)1099-1573(1998)12:1+<S25::AID-PTR239>3.0.CO;2-N
  2. 10.1002/9780470744307.gat218
  3. 10.1002/CHIN.200047207
  4. 10.1002/CHIN.200333216
  5. 10.1002/CHIN.200430200
  6. 10.1002/HLCA.19970800507
  7. 10.1002/J.1537-2197.1953.TB06445.X
  8. 10.1002/JCCS.200300024
  9. 10.1002/JCCS.200300178
  10. 10.1002/JHRC.1240080305
  11. 10.1002/JPS.2600580605
  12. 10.1002/PCA.2800030108
  13. 10.1002/PCA.2800040508
  14. 10.1002/PCA.687
  15. 10.1002/PTR.2650080409
  16. 10.1002/RCM.3559
  17. 10.1002/RECL.19680870808
  18. 10.1002/biuz.19840140514
  19. 10.1002/food.19880321030
  20. 10.1006/PMPP.1993.1014
  21. 10.1007/BF00055511
  22. 10.1007/BF00563460
  23. 10.1007/BF00565845
  24. 10.1007/BF00566351
  25. 10.1007/BF00569817
  26. 10.1007/BF00570685
  27. 10.1007/BF00579653
  28. 10.1007/BF00598318
  29. 10.1007/BF00600845
  30. 10.1007/BF00630133
  31. 10.1007/BF01021776
  32. 10.1007/BF01134615
  33. 10.1007/BF01638226
  34. 10.1007/BF02066241
  35. 10.1007/BF02249699
  36. 10.1007/BF02976999
  37. 10.1007/S10600-007-0196-9
  38. 10.1007/S10600-008-9114-Z
  39. 10.1007/S10600-011-0026-Y
  40. 10.1007/S11101-023-09858-Z

Showing 40 of 169. 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.