1.02010-04-08 22:05:02 UTC2019-11-26 02:56:36 UTCFDB001600Xanthoangelol EXanthoangelol e is a member of the class of compounds known as 3-prenylated chalcones. 3-prenylated chalcones are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, xanthoangelol e is considered to be a flavonoid lipid molecule. Xanthoangelol e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol e can be found in angelica, which makes xanthoangelol e a potential biomarker for the consumption of this food product. C21H22O6370.3958370.141638436(2E)-1-[3-(2-hydroperoxy-3-methylbut-3-en-1-yl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-onexanthoangelol E132998-84-6COC1=C(CC(OO)C(C)=C)C(O)=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1InChI=1S/C21H22O6/c1-13(2)20(27-25)12-17-19(26-3)11-9-16(21(17)24)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,20,22,24-25H,1,12H2,2-3H3/b10-6+AJERVVHSERWGFL-UXBLZVDNSA-N belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.3-prenylated chalconesOrganic compoundsPhenylpropanoids and polyketidesLinear 1,3-diarylpropanoidsChalcones and dihydrochalconesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids2'-HydroxychalconesAcryloyl compoundsAlkyl aryl ethersAlkyl hydroperoxidesAnisolesAryl ketonesBenzoyl derivativesCinnamylphenolsEnonesHydrocarbon derivativesHydroxycinnamic acids and derivativesMethoxybenzenesMethoxyphenolsOrganic oxidesPeroxolsPhenoxy compoundsStyrenesVinylogous acids1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid2'-hydroxychalcone3-prenylated chalconeAcryloyl-groupAlkyl aryl etherAlkyl hydroperoxideAlpha,beta-unsaturated ketoneAnisoleAromatic homomonocyclic compoundAryl ketoneBenzenoidBenzoylCinnamylphenolEnoneEtherHydrocarbon derivativeHydroperoxideHydroxycinnamic acid or derivativesKetoneMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPeroxolPhenolPhenol etherPhenoxy compoundStyreneVinylogous acidChalcones and dihydrochalconeslogp3.42logs-4.17solubility2.48e-02 g/llogp4.78pka_strongest_acidic8.23pka_strongest_basic-4.2iupac(2E)-1-[3-(2-hydroperoxy-3-methylbut-3-en-1-yl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-oneaverage_mass370.3958mono_mass370.141638436smilesCOC1=C(CC(OO)C(C)=C)C(O)=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1formulaC21H22O6inchiInChI=1S/C21H22O6/c1-13(2)20(27-25)12-17-19(26-3)11-9-16(21(17)24)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,20,22,24-25H,1,12H2,2-3H3/b10-6+inchikeyAJERVVHSERWGFL-UXBLZVDNSA-Npolar_surface_area96.22refractivity103.34polarizability39.62rotatable_bond_count8acceptor_count6donor_count3physiological_charge0formal_charge0Specdb::MsMs65070Specdb::MsMs65071Specdb::MsMs65072Specdb::MsMs122394Specdb::MsMs122395Specdb::MsMs122396Specdb::MsMs3597821Specdb::MsMs3597822Specdb::MsMs3597823Specdb::MsMs3597824Specdb::MsMs3597825Specdb::MsMs3597826AngelicaType 1specificAngelica keiskei357850