1.02010-04-08 22:14:53 UTC2019-11-26 03:18:38 UTCFDB020226IsothymoninIsothymonin is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, isothymonin is considered to be a flavonoid lipid molecule. Isothymonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isothymonin can be found in common thyme and spearmint, which makes isothymonin a potential biomarker for the consumption of these food products. 4',5,8-Trihydroxy-3',6,7-trimethoxyflavone5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavoneIsothymoninC18H16O8360.3148360.0845174885,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-oneisothymonin99615-01-7COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2OInChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3CSDGLNFYKPCMSZ-UHFFFAOYSA-Nlogp2.71logs-3.68solubility7.56e-02 g/lmelting_pointMp 228-231°logp2.23pka_strongest_acidic8.8pka_strongest_basic-4.3iupac5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-oneaverage_mass360.3148mono_mass360.084517488smilesCOC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2OformulaC18H16O8inchiInChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3inchikeyCSDGLNFYKPCMSZ-UHFFFAOYSA-Npolar_surface_area114.68refractivity92.3polarizability35.78rotatable_bond_count4acceptor_count8donor_count3physiological_charge0formal_charge0Specdb::MsMs1309534Specdb::MsMs1309535Specdb::MsMs1309536Specdb::MsMs1424035Specdb::MsMs1424036Specdb::MsMs1424037Specdb::MsMs3606509Specdb::MsMs3606510Specdb::MsMs3606511Specdb::MsMs3606512Specdb::MsMs3606513Common thymeType 1specificThymus vulgaris49992SpearmintType 1specificMentha spicata29719anti inflammatory370A substance that reduces or suppresses inflammation.antioxidant502A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.cyclooxygenase-1 inhibitor840A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1.cyclooxygenase-2 inhibitor841A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2.