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COCONUT Compound

Baimaside

CNP0235373.1 · C27H30O17 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameBaimaside
IUPAC Name3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
COCONUT IDCNP0235373.1
CAS18609-17-1, 27459-71-8
InChIKeyRDUAJIJVNHKTQC-UJECXLDQSA-N
InChIInChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
SMILESO=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12

Properties

Molecular FormulaC27H30O17
Molecular Weight626.52
Exact Mass626.14830
Log P (ALogP)-2.71
TPSA289.66
H-Bond Donors / Acceptors11 / 17
Rotatable Bonds7
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.12
NP-likeness1.93

Classification

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

Reported in GR-MAPs Plants

Crocus sativus as “Crocus sativus” in COCONUT

References (38)

  1. 10.1002/(SICI)1097-0010(199808)77:4<468::AID-JSFA66>3.0.CO;2-B
  2. 10.1002/J.1537-2197.1986.TB08521.X
  3. 10.1002/JCCS.200000029
  4. 10.1007/BF00580088
  5. 10.1007/BF00633405
  6. 10.1007/S10600-007-0233-8
  7. 10.1007/S10600-009-9409-8
  8. 10.1007/s11418-010-0422-9
  9. 10.1016/0031-6865(94)90049-3
  10. 10.1016/0031-9422(90)85187-K
  11. 10.1016/0031-9422(92)80355-I
  12. 10.1016/0031-9422(92)83120-N
  13. 10.1016/0031-9422(94)00658-G
  14. 10.1016/0305-1978(93)90077-5
  15. 10.1016/J.PHYMED.2009.03.024
  16. 10.1016/S0021-9673(01)88492-2
  17. 10.1016/S0031-9422(00)80695-0
  18. 10.1016/S0031-9422(01)00240-0
  19. 10.1016/S0031-9422(03)00105-5
  20. 10.1016/S0031-9422(97)00091-5
  21. 10.1016/S0031-9422(99)00109-0
  22. 10.1016/S0305-1978(97)00021-5
  23. 10.1016/j.bmcl.2016.08.094
  24. 10.1021/JF00035A025
  25. 10.1021/JF4057023
  26. 10.1021/NP50038A033
  27. 10.1021/acs.jnatprod.7b00602
  28. 10.1021/np900530n
  29. 10.1055/S-2000-8544
  30. 10.1080/10826079208016365
  31. 10.1080/14786419.2010.488628
  32. 10.1111/J.1750-3841.2008.00903.X
  33. 10.1248/CPB.48.687
  34. 10.1248/CPB.49.1003
  35. 10.1248/CPB.50.630
  36. 10.1590/S0100-40422008000400018
  37. 10.3109/10715769709065782
  38. 10.3987/COM-98-S(H)76

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.