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COCONUT Compound

578-74-5

CNP0103424.1 · C21H20O10 · View on COCONUT ↗

2D Structure

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Identifiers

Name578-74-5
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-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 IDCNP0103424.1
CAS578-74-5
InChIKeyKMOUJOKENFFTPU-QNDFHXLGSA-N
InChIInChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILESO=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12

Properties

Molecular FormulaC21H20O10
Molecular Weight432.38
Exact Mass432.10565
Log P (ALogP)0.05
TPSA170.05
H-Bond Donors / Acceptors6 / 10
Rotatable Bonds4
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.33
NP-likeness1.93

Classification

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

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Ocimum sanctum as “Ocimum Sanctum; Ocimum tenuiflorum” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Chamomilla recutita (L.) Rauschert; Matricaria chamomilla” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Ocimum tenuiflorum as “Ocimum Sanctum; Ocimum tenuiflorum” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT
Nepeta cataria as “Nepeta cataria” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (373)

  1. 10.1002/1099-1565(200007/08)11:4<257::AID-PCA521>3.0.CO;2-A
  2. 10.1002/ARDP.19833160916
  3. 10.1002/CHIN.200318215
  4. 10.1002/CHIN.200352233
  5. 10.1002/EJLT.200500227
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  7. 10.1002/J.1537-2197.1987.TB12148.X
  8. 10.1002/J.1537-2197.1996.TB13914.X
  9. 10.1002/JCCS.200000028
  10. 10.1002/JMS.395
  11. 10.1002/JSFA.2384
  12. 10.1002/JSFA.2740580128
  13. 10.1002/MCS.1047
  14. 10.1002/PCA.2521
  15. 10.1007/978-3-540-71095-0_7234
  16. 10.1007/BF00563463
  17. 10.1007/BF00564015
  18. 10.1007/BF00564349
  19. 10.1007/BF00564612
  20. 10.1007/BF00564760
  21. 10.1007/BF00566073
  22. 10.1007/BF00566097
  23. 10.1007/BF00566186
  24. 10.1007/BF00566354
  25. 10.1007/BF00567884
  26. 10.1007/BF00569017
  27. 10.1007/BF00569020
  28. 10.1007/BF00570691
  29. 10.1007/BF00570865
  30. 10.1007/BF00570866
  31. 10.1007/BF00574222
  32. 10.1007/BF00574346
  33. 10.1007/BF00574347
  34. 10.1007/BF00574351
  35. 10.1007/BF00579161
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Showing 40 of 373. 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.