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COCONUT Compound

5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

CNP0568612.6 · C21H20O11 · View on COCONUT ↗

2D Structure

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Identifiers

Name5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium
IUPAC Name5-[5,7-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-2-yl]-2-hydroxy-phenolate
COCONUT IDCNP0568612.6
InChIKeyRKWHWFONKJEUEF-GQUPQBGVSA-N
InChIInChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1
SMILES[O-]C1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O

Properties

Molecular FormulaC21H20O11
Molecular Weight448.38
Exact Mass448.10056
Log P (ALogP)-0.25
TPSA194.43
H-Bond Donors / Acceptors7 / 10
Rotatable Bonds4
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.26
NP-likeness1.92

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (107)

  1. 10.1002/ARDP.19923250303
  2. 10.1002/CHIN.200444199
  3. 10.1002/PCA.627
  4. 10.1007/BF00267653
  5. 10.1007/BF00565267
  6. 10.1007/BF00566112
  7. 10.1007/BF00579163
  8. 10.1007/BF00579164
  9. 10.1007/BF00579660
  10. 10.1007/BF02273936
  11. 10.1007/BF02291539
  12. 10.1007/BF02323285
  13. 10.1007/BF02632208
  14. 10.1007/BF02632209
  15. 10.1007/S11745-998-0243-5
  16. 10.1016/0003-2670(92)85082-H
  17. 10.1016/0031-9422(89)80039-1
  18. 10.1016/0031-9422(89)80321-8
  19. 10.1016/0031-9422(91)83481-Y
  20. 10.1016/0031-9422(93)85102-W
  21. 10.1016/0031-9422(94)00700-4
  22. 10.1016/0031-9422(94)00898-4
  23. 10.1016/0031-9422(95)00242-Y
  24. 10.1016/0304-3770(77)90003-1
  25. 10.1016/0305-1978(84)90054-1
  26. 10.1016/0305-1978(85)90082-1
  27. 10.1016/0305-1978(87)90011-1
  28. 10.1016/0305-1978(92)90027-B
  29. 10.1016/0305-1978(92)90036-D
  30. 10.1016/0305-1978(94)90088-4
  31. 10.1016/0308-8146(92)90223-O
  32. 10.1016/0308-8146(95)00068-2
  33. 10.1016/J.CBI.2006.08.003
  34. 10.1016/J.PHYTOCHEM.2003.08.019
  35. 10.1016/S0021-9673(01)93636-2
  36. 10.1016/S0021-9673(98)00673-6
  37. 10.1016/S0031-9422(00)00102-3
  38. 10.1016/S0031-9422(00)00359-9
  39. 10.1016/S0031-9422(00)80261-7
  40. 10.1016/S0031-9422(00)90541-7

Showing 40 of 107. 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.