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COCONUT Compound

74198-15-5

CNP0403077.1 · C23H24O11 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name74198-15-5
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
COCONUT IDCNP0403077.1
InChIKeyJCIFZANQIXZLGH-QJLVSEQISA-N
InChIInChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1
SMILESCOC1=CC(C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C=C3O2)=CC=C1O

Properties

Molecular FormulaC23H24O11
Molecular Weight476.43
Exact Mass476.13186
Log P (ALogP)0.40
TPSA179.28
H-Bond Donors / Acceptors6 / 11
Rotatable Bonds5
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.30
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 (3)

  1. 10.1016/0031-9422(80)85039-4
  2. 10.1016/S0031-9422(00)83932-1
  3. 10.1016/s0031-9422(00)83932-1

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.