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COCONUT Compound

5041-82-7

CNP0230367.1 · C22H22O12 · View on COCONUT ↗

2D Structure

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Identifiers

Name5041-82-7
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0230367.1
CAS6743-92-6, 5041-82-7
InChIKeyCQLRUIIRRZYHHS-LFXZADKFSA-N
InChIInChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
SMILESCOC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O

Properties

Molecular FormulaC22H22O12
Molecular Weight478.41
Exact Mass478.11113
Log P (ALogP)-0.24
TPSA199.51
H-Bond Donors / Acceptors7 / 12
Rotatable Bonds5
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.25
NP-likeness2.05

Classification

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

Reported in GR-MAPs Plants

Centella asiatica as “Centella asiatica” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (114)

  1. 10.1002/ARDP.19933260906
  2. 10.1002/ARDP.2503240811
  3. 10.1002/CHIN.197239429
  4. 10.1002/JCCS.200000029
  5. 10.1002/MRC.2113
  6. 10.1002/ptr.1708
  7. 10.1002/ptr.1708/epdf
  8. 10.1007/BF00564611
  9. 10.1007/BF00574349
  10. 10.1007/BF00575723
  11. 10.1007/BF00596666
  12. 10.1007/BF00598181
  13. 10.1007/BF00598368
  14. 10.1007/BF00598372
  15. 10.1007/BF00598596
  16. 10.1007/BF00598779
  17. 10.1007/BF00602480
  18. 10.1007/BF00629811
  19. 10.1007/BF02238224
  20. 10.1007/BF02249145
  21. 10.1007/BF02759632
  22. 10.1007/BF02759633
  23. 10.1007/BF02977770
  24. 10.1007/S10600-006-0022-9
  25. 10.1007/S10600-006-0264-6
  26. 10.1007/S10600-007-0081-6
  27. 10.1007/S10600-009-9409-8
  28. 10.1007/S10600-010-9569-6
  29. 10.1007/S12272-010-0806-0
  30. 10.1016/0031-9422(81)83066-X
  31. 10.1016/0031-9422(82)83030-6
  32. 10.1016/0031-9422(86)80079-6
  33. 10.1016/0031-9422(88)80043-8
  34. 10.1016/0031-9422(88)83050-4
  35. 10.1016/0031-9422(89)85070-8
  36. 10.1016/0031-9422(90)89076-L
  37. 10.1016/0031-9422(92)80355-I
  38. 10.1016/0031-9422(92)83668-o
  39. 10.1016/0031-9422(95)00167-6
  40. 10.1016/0031-9422(95)00383-I

Showing 40 of 114. 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.