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COCONUT Compound

Nobiletin

CNP0209864.0 · C21H22O8 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameNobiletin
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromen-4-one
COCONUT IDCNP0209864.0
CAS478-01-3
InChIKeyMRIAQLRQZPPODS-UHFFFAOYSA-N
InChIInChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC

Properties

Molecular FormulaC21H22O8
Molecular Weight402.40
Exact Mass402.13147
Log P (ALogP)3.51
TPSA85.59
H-Bond Donors / Acceptors0 / 8
Rotatable Bonds7
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.59
NP-likeness0.84

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (51)

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  32. 10.1080/14756360600953876
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  35. 10.1177/1934578x1200700214
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  39. 10.1248/CPB.37.1092
  40. 10.1248/CPB.39.945

Showing 40 of 51. See all references on COCONUT.

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.