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COCONUT Compound

Kaempferitrin

CNP0219489.1 · C27H30O14 · View on COCONUT ↗

2D Structure

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Identifiers

NameKaempferitrin
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromen-4-one
COCONUT IDCNP0219489.1
CAS482-38-2
InChIKeyPUPKKEQDLNREIM-QNSQPKOQSA-N
InChIInChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
SMILESC[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC27H30O14
Molecular Weight578.52
Exact Mass578.16356
Log P (ALogP)-0.72
TPSA228.97
H-Bond Donors / Acceptors8 / 14
Rotatable Bonds5
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.19
NP-likeness1.59

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavonoid glycosides

Reported in GR-MAPs Plants

Tagetes erecta as “Tagetes Erecta” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Tephrosia purpurea as “Tephrosia purpurea” in COCONUT

References (79)

  1. 10.1002/%28SICI%291099-1573%28199712%2911:8%3C564::AID-PTR162%3E3.0.CO;2-L/epdf
  2. 10.1002/(SICI)1099-1573(199712)11:8<564::AID-PTR162>3.0.CO;2-L
  3. 10.1002/(sici)1099-1573(199712)11:8<564::aid-ptr162>3.0.co;2-l
  4. 10.1002/HLCA.200800415
  5. 10.1002/HLCA.200900269
  6. 10.1002/IUB.1270
  7. 10.1002/PTR.2650020403
  8. 10.1002/iub.1270
  9. 10.1007/BF00563640
  10. 10.1007/S00436-013-3600-3
  11. 10.1007/S10600-006-0099-1
  12. 10.1007/S10600-007-0056-7
  13. 10.1007/S10600-009-9402-2
  14. 10.1007/S10600-010-9537-1
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  16. 10.1007/S10600-011-9990-5
  17. 10.1007/s00436-013-3600-3
  18. 10.1007/s10600-011-9990-5
  19. 10.1016/0031-9422(88)80645-9
  20. 10.1016/0031-9422(93)85287-2
  21. 10.1016/0031-9422(94)00554-7
  22. 10.1016/0305-1978(86)90090-6
  23. 10.1016/0305-1978(94)E0076-R
  24. 10.1016/0305-1978(96)00004-X
  25. 10.1016/J.BMC.2005.01.050
  26. 10.1016/J.BMCL.2007.09.003
  27. 10.1016/J.BMCL.2010.10.058
  28. 10.1016/J.JEP.2012.06.043
  29. 10.1016/J.PHYTOCHEM.2005.06.025
  30. 10.1016/J.PHYTOCHEM.2008.01.006
  31. 10.1016/J.PHYTOCHEM.2009.09.009
  32. 10.1016/J.PHYTOCHEM.2010.08.007
  33. 10.1016/J.PHYTOCHEM.2010.08.018
  34. 10.1016/S0031-9422(00)83876-5
  35. 10.1016/S0031-9422(00)97707-0
  36. 10.1016/S0031-9422(01)00311-9
  37. 10.1016/S0031-9422(01)00460-5
  38. 10.1016/S0031-9422(99)00038-2
  39. 10.1016/S0031-9422(99)00525-7
  40. 10.1016/S0305-1978(96)00099-3

Showing 40 of 79. 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.