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COCONUT Compound

7-methoxy-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one

CNP0109429.1 · C22H22O9 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name7-methoxy-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
COCONUT IDCNP0109429.1
InChIKeyYAYJWUXAGVZHGX-MIUGBVLSSA-N
InChIInChI=1S/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILESCOC1=CC=C2C(=O)C(C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=COC2=C1

Properties

Molecular FormulaC22H22O9
Molecular Weight430.41
Exact Mass430.12638
Log P (ALogP)0.65
TPSA138.82
H-Bond Donors / Acceptors4 / 9
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness1.34

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassIsoflavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassIsoflavonoid O-glycosides

Reported in GR-MAPs Plants

Gymnema sylvester as “Gymnema sylvestre” in COCONUT
Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (2)

  1. 10.1111/J.1744-7909.2008.00661.X
  2. 10.1111/j.1744-7909.2008.00661.x

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.