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COCONUT Compound

Tricin 7-glucoside

CNP0109668.1 · C23H24O12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameTricin 7-glucoside
IUPAC Name5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-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 IDCNP0109668.1
CAS32769-01-0
InChIKeyJGXFMIJHKASCIZ-LDBVRRDLSA-N
InChIInChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
SMILESCOC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC(OC)=C1O

Properties

Molecular FormulaC23H24O12
Molecular Weight492.43
Exact Mass492.12678
Log P (ALogP)0.07
TPSA188.51
H-Bond Donors / Acceptors6 / 12
Rotatable Bonds6
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.27
NP-likeness1.81

Classification

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

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (24)

  1. 10.1007/BF00575035
  2. 10.1007/BF00598093
  3. 10.1007/BF02977689
  4. 10.1007/S10600-006-0265-5
  5. 10.1007/S10600-011-9896-2
  6. 10.1007/S10600-019-02770-Z
  7. 10.1016/0031-9422(89)80274-2
  8. 10.1016/0031-9422(93)85120-G
  9. 10.1016/0305-1978(88)90056-7
  10. 10.1016/0305-1978(92)90038-f
  11. 10.1016/J.PHYTOCHEM.2009.06.006
  12. 10.1016/J.PHYTOL.2011.07.012
  13. 10.1016/S0031-9422(00)98008-7
  14. 10.1016/S0305-1978(01)00028-X
  15. 10.1021/JF980189M
  16. 10.1021/NP060253R
  17. 10.1021/NP800014S
  18. 10.1055/S-2005-873169
  19. 10.1080/14786419.2011.587188
  20. 10.1248/CPB.39.1455
  21. 10.1248/CPB.39.2053
  22. 10.1248/CPB.55.435
  23. 10.3390/MOLECULES15117933
  24. 10.3987/COM-07-11050

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.