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COCONUT Compound

Pratensein

CNP0120850.0 · C16H12O6 · View on COCONUT ↗

2D Structure

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Identifiers

NamePratensein
IUPAC Name5,7-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one
COCONUT IDCNP0120850.0
CAS2284-31-3
InChIKeyFPIOBTBNRZPWJW-UHFFFAOYSA-N
InChIInChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
SMILESCOC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C=C1O

Properties

Molecular FormulaC16H12O6
Molecular Weight300.27
Exact Mass300.06339
Log P (ALogP)2.59
TPSA100.13
H-Bond Donors / Acceptors3 / 6
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness1.37

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassIsoflavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassO-methylated isoflavonoids

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (33)

  1. 10.1002/HLCA.200890108
  2. 10.1002/JCCS.199800035
  3. 10.1002/JPS.2600640504
  4. 10.1002/MRC.1806
  5. 10.1002/MRC.2138
  6. 10.1002/ptr.2560
  7. 10.1007/BF00599277
  8. 10.1007/BF00629810
  9. 10.1007/BF00629811
  10. 10.1007/s12272-015-0599-2
  11. 10.1016/0031-9422(81)85097-2
  12. 10.1016/0031-9422(91)84117-B
  13. 10.1016/0031-9422(92)83646-G
  14. 10.1016/0031-9422(92)90056-V
  15. 10.1016/0031-9422(95)00618-4
  16. 10.1016/0031-9422(95)93530-S
  17. 10.1016/J.BMC.2007.10.004
  18. 10.1016/J.BMC.2008.04.016
  19. 10.1016/J.BMCL.2011.12.036
  20. 10.1016/S0003-2670(01)01370-8
  21. 10.1016/S0021-9673(01)96392-7
  22. 10.1016/S0021-9673(96)00578-X
  23. 10.1016/S0031-9422(96)00582-1
  24. 10.1016/S0031-9422(97)00798-X
  25. 10.1016/S0378-8741(00)00285-3
  26. 10.1021/JF991002+
  27. 10.1021/NP900676Y
  28. 10.1039/C9FO00799G
  29. 10.1055/S-0029-1185944
  30. 10.1248/YAKUSHI1947.103.9_997
  31. 10.1515/ZNC-1985-9-1005
  32. 10.1515/ZNC-1987-11-1206
  33. 10.3390/molecules22010087

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.