1.02010-04-08 22:09:35 UTC2019-11-26 03:04:50 UTCFDB011342Irisone BIrisone b, also known as 2',5-dihydroxy-6,7-methylenedioxyisoflavone, is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, irisone b is considered to be a flavonoid lipid molecule. Irisone b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Irisone b can be found in common beet, which makes irisone b a potential biomarker for the consumption of this food product. 2',5-Dihydroxy-6,7-methylenedioxyisoflavoneIrisone BC16H10O6298.247298.0477380529-hydroxy-7-(2-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-oneirisone B97359-75-6OC1=CC=CC=C1C1=COC2=C(C(O)=C3OCOC3=C2)C1=OInChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2ITRQVDOUFMSYII-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.IsoflavonesOrganic compoundsPhenylpropanoids and polyketidesIsoflavonoidsIsoflav-2-enesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAcetalsBenzene and substituted derivativesBenzodioxolesChromonesHeteroaromatic compoundsHydrocarbon derivativesHydroxyisoflavonoidsOrganic oxidesOxacyclic compoundsPyranones and derivativesVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAcetalAromatic heteropolycyclic compoundBenzenoidBenzodioxoleBenzopyranChromoneHeteroaromatic compoundHydrocarbon derivativeHydroxyisoflavonoidIsoflavoneMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPyranPyranoneVinylogous acidIsoflavonoidslogp2.74logs-3.16solubility2.08e-01 g/lmelting_pointMp 230-233°logp3pka_strongest_acidic8.48pka_strongest_basic-4.4iupac9-hydroxy-7-(2-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-oneaverage_mass298.247mono_mass298.047738052smilesOC1=CC=CC=C1C1=COC2=C(C(O)=C3OCOC3=C2)C1=OformulaC16H10O6inchiInChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2inchikeyITRQVDOUFMSYII-UHFFFAOYSA-Npolar_surface_area85.22refractivity75.47polarizability28.83rotatable_bond_count1acceptor_count6donor_count2physiological_charge0formal_charge0Specdb::MsMs96015Specdb::MsMs96016Specdb::MsMs96017Specdb::MsMs160413Specdb::MsMs160414Specdb::MsMs160415Specdb::MsMs3605224Specdb::MsMs3605225Specdb::MsMs3605226Specdb::MsMs3605227Specdb::MsMs3605228Specdb::MsMs3605229Common beetType 1specificBeta vulgaris161934