1.0 2010-04-08 22:06:04 UTC 2019-11-26 02:59:47 UTC FDB004078 Arctignan D Arctignan d is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Arctignan d is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctignan d can be found in burdock, which makes arctignan d a potential biomarker for the consumption of this food product. C40H44O13 732.7696 732.278191494 4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one 4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one COC1=CC(CC2C(CC3=CC(C(CO)C(O)C4=CC=C(O)C(OC)=C4)=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1 InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(50-3)37(26)46)9-24-19-52-40(47)25(24)10-21-12-27-29(18-42)38(53-39(27)35(14-21)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3 YUHXLTKARLJXBV-UHFFFAOYSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aromatic alcohols Benzofurans Carbonyl compounds Carboxylic acid esters Coumarans Dibenzylbutyrolactone lignans Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Primary alcohols Secondary alcohols Stilbenes Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 2-arylbenzofuran flavonoid 9,9p-epoxylignan Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic heteropolycyclic compound Benzenoid Benzofuran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumaran Dibenzylbutyrolactone Ether Furanoid lignan Gamma butyrolactone Hydrocarbon derivative Lactone Lignan lactone Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Neolignan skeleton Norlignan skeleton Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Primary alcohol Secondary alcohol Stilbene Tetrahydrofuran Tetrahydrofuran lignan logp 3.59 ALOGPS logs -5.13 ALOGPS solubility 5.43e-03 g/l ALOGPS logp 3.58 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one ChemAxon average_mass 732.7696 ChemAxon mono_mass 732.278191494 ChemAxon smiles COC1=CC(CC2C(CC3=CC(C(CO)C(O)C4=CC=C(O)C(OC)=C4)=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1 ChemAxon formula C40H44O13 ChemAxon inchi InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(50-3)37(26)46)9-24-19-52-40(47)25(24)10-21-12-27-29(18-42)38(53-39(27)35(14-21)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3 ChemAxon inchikey YUHXLTKARLJXBV-UHFFFAOYSA-N ChemAxon polar_surface_area 193.83 ChemAxon refractivity 193.05 ChemAxon polarizability 78.47 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86199 Specdb::MsMs 86200 Specdb::MsMs 86201 Specdb::MsMs 148452 Specdb::MsMs 148453 Specdb::MsMs 148454 Specdb::MsMs 3599897 Specdb::MsMs 3599898 Specdb::MsMs 3599899 Specdb::MsMs 3599900 Specdb::MsMs 3599901 Specdb::MsMs 3599902 Burdock Type 1 specific Arctium lappa 4217 25.0 25.0 25.0 mg/100 g