1.0 2010-04-08 22:05:02 UTC 2025-11-18 22:32:11 UTC FDB001599 Xanthoangelol D Xanthoangelol d 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 d is considered to be a flavonoid lipid molecule. Xanthoangelol d is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol d can be found in angelica, which makes xanthoangelol d a potential biomarker for the consumption of this food product. C21H22O5 354.3964 354.146723814 (2E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one xanthoangelol D 132998-83-5 COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC(O)C(C)=C InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+ YSOKENZJQWPLRA-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 chalcones Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2'-Hydroxychalcones Acryloyl compounds Alkyl aryl ethers Anisoles Aryl ketones Benzoyl derivatives Cinnamylphenols Enones Hydrocarbon derivatives Hydroxycinnamic acids and derivatives Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Secondary alcohols Styrenes Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2'-hydroxychalcone 3-prenylated chalcone Acryloyl-group Alcohol Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic homomonocyclic compound Aryl ketone Benzenoid Benzoyl Cinnamylphenol Enone Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Secondary alcohol Styrene Vinylogous acid Chalcones and dihydrochalcones logp 3.29 ALOGPS logs -4.08 ALOGPS solubility 2.95e-02 g/l ALOGPS logp 4.33 ChemAxon pka_strongest_acidic 8.25 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac (2E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one ChemAxon average_mass 354.3964 ChemAxon mono_mass 354.146723814 ChemAxon smiles COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC(O)C(C)=C ChemAxon formula C21H22O5 ChemAxon inchi InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+ ChemAxon inchikey YSOKENZJQWPLRA-UXBLZVDNSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 101.99 ChemAxon polarizability 38.9 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76773 Specdb::MsMs 76774 Specdb::MsMs 76775 Specdb::MsMs 136704 Specdb::MsMs 136705 Specdb::MsMs 136706 Specdb::MsMs 3597815 Specdb::MsMs 3597816 Specdb::MsMs 3597817 Specdb::MsMs 3597818 Specdb::MsMs 3597819 Specdb::MsMs 3597820 Angelica Type 1 specific Angelica keiskei 357850