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COCONUT Compound

THERMOPSOSIDE

CNP0252785.1 · C22H22O11 · View on COCONUT ↗

2D Structure

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Identifiers

NameTHERMOPSOSIDE
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0252785.1
CAS19993-32-9
InChIKeyGAMYVSCDDLXAQW-MIUGBVLSSA-N
InChIInChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILESCOC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O

Properties

Molecular FormulaC22H22O11
Molecular Weight462.41
Exact Mass462.11621
Log P (ALogP)0.06
TPSA179.28
H-Bond Donors / Acceptors6 / 11
Rotatable Bonds5
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.30
NP-likeness1.87

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (58)

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  8. 10.1016/0031-9422(86)80029-2
  9. 10.1016/0031-9422(86)88052-9
  10. 10.1016/0031-9422(89)80274-2
  11. 10.1016/0031-9422(92)80298-S
  12. 10.1016/0031-9422(92)83436-3
  13. 10.1016/0031-9422(92)83452-5
  14. 10.1016/0031-9422(94)00848-N
  15. 10.1016/0305-1978(87)90107-4
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  26. 10.1016/S0031-9422(00)89581-3
  27. 10.1016/S0031-9422(00)90599-5
  28. 10.1016/S0031-9422(00)94535-7
  29. 10.1016/S0031-9422(00)95197-5
  30. 10.1016/S0031-9422(00)98008-7
  31. 10.1016/S0305-1978(01)00028-X
  32. 10.1016/S0305-1978(01)00117-X
  33. 10.1016/S0305-1978(96)00104-4
  34. 10.1016/S0305-1978(98)00032-5
  35. 10.1016/S0305-1978(98)00077-5
  36. 10.1016/S0305-1978(99)00121-0
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  38. 10.1016/S1875-5364(11)60016-2
  39. 10.1016/j.bse.2011.12.023
  40. 10.1016/j.bse.2014.03.006

Showing 40 of 58. 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.