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COCONUT Compound

19833-12-6

CNP0237115.8 · C21H20O13 · View on COCONUT ↗

2D Structure

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Identifiers

Name19833-12-6
IUPAC Name5,7-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
COCONUT IDCNP0237115.8
InChIKeyFOHXFLPXBUAOJM-LIBJPBHASA-N
InChIInChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
SMILESO=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12

Properties

Molecular FormulaC21H20O13
Molecular Weight480.38
Exact Mass480.09039
Log P (ALogP)-0.83
TPSA230.74
H-Bond Donors / Acceptors9 / 13
Rotatable Bonds4
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.21
NP-likeness2.19

Classification

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

Reported in GR-MAPs Plants

Eucalyptus citriodora as “Eucalyptus citriodora” in COCONUT

References (71)

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  2. 10.1002/CHIN.200117207
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  11. 10.1016/0021-9673(95)00755-5
  12. 10.1016/0031-6865(96)00010-6
  13. 10.1016/0031-9422(74)85149-6
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  23. 10.1016/0305-1978(85)90089-4
  24. 10.1016/0305-1978(93)90083-4
  25. 10.1016/0305-1978(94)00083-S
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  31. 10.1016/J.FITOTE.2010.11.015
  32. 10.1016/J.FOODCHEM.2012.08.025
  33. 10.1016/S0021-9673(01)87147-8
  34. 10.1016/S0021-9673(97)00900-X
  35. 10.1016/S0031-9422(00)00124-2
  36. 10.1016/S0031-9422(00)82558-3
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  39. 10.1016/S0031-9422(00)85974-9
  40. 10.1016/S0031-9422(00)94254-7

Showing 40 of 71. 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.