1.02010-04-08 22:04:27 UTC2019-11-26 02:54:32 UTCFDB000146JaceosidinJaceosidin, also known as 4',5,7-trihydroxy-3',6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, jaceosidin is considered to be a flavonoid lipid molecule. Jaceosidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Jaceosidin can be found in lemon verbena, which makes jaceosidin a potential biomarker for the consumption of this food product. 5,7,4'-Trihydroxy-6,3'-dimethoxyflavoneC17H14O7330.2889330.0739528025,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-onejaceosidin18085-97-7COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2OInChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3GLAAQZFBFGEBPS-UHFFFAOYSA-N belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.6-O-methylated flavonoidsOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsO-methylated flavonoidsAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-O-methylated flavonoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAlkyl aryl ethersAnisolesChromonesFlavonesHeteroaromatic compoundsHydrocarbon derivativesMethoxybenzenesMethoxyphenolsOrganic oxidesOxacyclic compoundsPhenoxy compoundsPyranones and derivativesVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3p-methoxyflavonoid-skeleton4'-hydroxyflavonoid5-hydroxyflavonoid6-methoxyflavonoid-skeleton7-hydroxyflavonoidAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzopyranChromoneEtherFlavoneHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundPyranPyranoneVinylogous acidFlavones and Flavonolsdimethoxyflavonetrihydroxyflavonelogp3.05logs-3.72solubility6.28e-02 g/llogp2.39pka_strongest_acidic7.1pka_strongest_basic-4.6iupac5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-oneaverage_mass330.2889mono_mass330.073952802smilesCOC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2OformulaC17H14O7inchiInChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3inchikeyGLAAQZFBFGEBPS-UHFFFAOYSA-Npolar_surface_area105.45refractivity85.84polarizability32.87rotatable_bond_count3acceptor_count7donor_count3physiological_charge0formal_charge0Specdb::CMs75912Specdb::MsMs73902Specdb::MsMs73903Specdb::MsMs73904Specdb::MsMs133161Specdb::MsMs133162Specdb::MsMs133163Lemon verbenaType 1specificAloysia triphylla54267234.48142934.48142875934.481428759mg/100 g