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COCONUT Compound

Cyanin

CNP0479747.2 · [C27H31O16]+ · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCyanin
IUPAC Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0479747.2
CAS20905-74-2
InChIKeyRDFLLVCQYHQOBU-ZOTFFYTFSA-O
InChIInChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILESOC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

Properties

Molecular Formula[C27H31O16]+
Molecular Weight611.53
Exact Mass611.16066
Log P (ALogP)-2.14
TPSA270.75
H-Bond Donors / Acceptors11 / 15
Rotatable Bonds7
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.10
NP-likeness1.61

Classification

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

Reported in GR-MAPs Plants

Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT

References (33)

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  7. 10.1007/bf00599982
  8. 10.1016/0006-2952(96)00421-2
  9. 10.1016/0031-9422(93)85102-W
  10. 10.1016/0031-9422(94)00700-4
  11. 10.1016/0031-9422(94)00898-4
  12. 10.1016/0305-1978(84)90054-1
  13. 10.1016/0305-1978(85)90082-1
  14. 10.1016/0305-1978(87)90011-1
  15. 10.1016/0305-1978(92)90027-B
  16. 10.1016/J.FOODCHEM.2004.11.038
  17. 10.1016/J.FOODCHEM.2010.06.071
  18. 10.1016/J.FOODCHEM.2018.01.170
  19. 10.1016/J.PHYTOCHEM.2003.08.019
  20. 10.1016/S0031-9422(00)80261-7
  21. 10.1016/S0031-9422(99)00297-6
  22. 10.1016/S0176-1617(11)80953-3
  23. 10.1016/j.foodchem.2010.05.060
  24. 10.1021/JF000404A
  25. 10.1021/JF0486850
  26. 10.1021/JF970887R
  27. 10.1023/A:1008069422202
  28. 10.1080/10826079208016365
  29. 10.1111/J.1365-2621.1996.TB12185.X
  30. 10.1111/J.1438-8677.1994.TB00414.X
  31. 10.1271/BBB.60.589
  32. 10.1271/BBB1961.54.171
  33. 10.1271/BBB1961.54.1745

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.