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COCONUT Compound

20344-46-1

CNP0289551.1 · C21H20O11 · View on COCONUT ↗

2D Structure

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Identifiers

Name20344-46-1
IUPAC Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0289551.1
CAS20344-46-1
InChIKeyKBGKQZVCLWKUDQ-QNDFHXLGSA-N
InChIInChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
SMILESO=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C12

Properties

Molecular FormulaC21H20O11
Molecular Weight448.38
Exact Mass448.10056
Log P (ALogP)-0.24
TPSA190.28
H-Bond Donors / Acceptors7 / 11
Rotatable Bonds4
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.26
NP-likeness2.12

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum Sanctum; Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum Sanctum; Ocimum tenuiflorum” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (35)

  1. 10.1002/1099-1565(200007/08)11:4<257::AID-PCA521>3.0.CO;2-A
  2. 10.1002/JCCS.200800059
  3. 10.1002/PTR.1111
  4. 10.1007/BF00564831
  5. 10.1007/BF00565264
  6. 10.1007/BF00567282
  7. 10.1007/BF00571237
  8. 10.1016/0031-9422(90)85187-K
  9. 10.1016/0031-9422(94)00658-G
  10. 10.1016/0305-1978(93)90077-5
  11. 10.1016/J.BMC.2007.01.035
  12. 10.1016/J.BMC.2015.04.053
  13. 10.1016/J.BMCL.2014.08.004
  14. 10.1016/J.BMCL.2015.04.052
  15. 10.1016/J.FOODCHEM.2014.05.062
  16. 10.1016/J.SAJB.2007.05.006
  17. 10.1016/S0031-9422(00)80646-9
  18. 10.1016/S0031-9422(00)83749-8
  19. 10.1016/S0031-9422(00)84026-1
  20. 10.1016/S0031-9422(00)84335-6
  21. 10.1016/j.sajb.2007.05.006
  22. 10.1016/s0031-9422(00)84335-6
  23. 10.1021/NP0005917
  24. 10.1021/NP070013R
  25. 10.1021/NP0700164
  26. 10.1021/NP070327E
  27. 10.1021/NP50103A006
  28. 10.1021/NP50117A005
  29. 10.1021/NP970011E
  30. 10.1042/BJ0170836
  31. 10.1055/S-2008-1074558
  32. 10.1093/CHROMSCI/BMY030
  33. 10.1111/JIPB.12204
  34. 10.1248/YAKUSHI1947.105.5_442
  35. 10.38212/2224-6614.2810

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.