1.0 2010-04-08 22:05:05 UTC 2025-11-18 22:32:39 UTC FDB001715 Xanthoangelol H Xanthoangelol h belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Thus, xanthoangelol h is considered to be a flavonoid lipid molecule. Xanthoangelol h is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol h can be found in angelica, which makes xanthoangelol h a potential biomarker for the consumption of this food product. 6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':2',3']-4'-hydroxy-4'-methoxychalcone C21H22O5 354.3964 354.146723814 (2E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one xanthoangelol H 265652-89-9 COC1=C2CC(O)C(C)(C)OC2=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+ BLZMHRPUJFCGIJ-UXBLZVDNSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Acryloyl compounds Alkyl aryl ethers Anisoles Aryl ketones Enones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Acryloyl-group Alcohol Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic heteropolycyclic compound Aryl ketone Benzenoid Benzopyran Chromane Enone Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Secondary alcohol Styrene Chalcones and dihydrochalcones logp 3.35 ALOGPS logs -4.62 ALOGPS solubility 8.48e-03 g/l ALOGPS logp 3.38 ChemAxon pka_strongest_acidic 9.03 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one ChemAxon average_mass 354.3964 ChemAxon mono_mass 354.146723814 ChemAxon smiles COC1=C2CC(O)C(C)(C)OC2=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C21H22O5 ChemAxon inchi InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+ ChemAxon inchikey BLZMHRPUJFCGIJ-UXBLZVDNSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 100.11 ChemAxon polarizability 38.83 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103137 Specdb::MsMs 103138 Specdb::MsMs 103139 Specdb::MsMs 169095 Specdb::MsMs 169096 Specdb::MsMs 169097 Specdb::MsMs 3598226 Specdb::MsMs 3598227 Specdb::MsMs 3598228 Specdb::MsMs 3598229 Specdb::MsMs 3598230 Specdb::MsMs 3598231 Angelica Type 1 specific Angelica keiskei 357850