1.0 2010-04-08 22:06:04 UTC 2019-11-26 02:59:47 UTC FDB004079 Arctignan E Arctignan e is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Arctignan e is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctignan e can be found in burdock, which makes arctignan e a potential biomarker for the consumption of this food product. C40H44O13 732.7696 732.278191494 3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one 3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC=C(O)C(OC)=C2)=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)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)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 BQAUNBCJFDCZFB-UHFFFAOYSA-N belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Bi- and oligothiophenes Organic compounds Organoheterocyclic compounds Bi- and oligothiophenes Aromatic heteromonocyclic compounds 2,5-disubstituted thiophenes Alpha hydroxy acids and derivatives Aromatic alcohols Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 2,5-disubstituted thiophene Alcohol Alpha-hydroxy acid Aromatic alcohol Aromatic heteromonocyclic compound Bithiophene Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Thiophene logp 3.59 ALOGPS logs -5.13 ALOGPS solubility 5.48e-03 g/l ALOGPS logp 3.58 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[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(CC2COC(=O)C2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC=C(O)C(OC)=C2)=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)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)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 BQAUNBCJFDCZFB-UHFFFAOYSA-N ChemAxon polar_surface_area 193.83 ChemAxon refractivity 193.05 ChemAxon polarizability 77.31 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 42669 Specdb::MsMs 42670 Specdb::MsMs 42671 Specdb::MsMs 163023 Specdb::MsMs 163024 Specdb::MsMs 163025 Specdb::MsMs 3599903 Specdb::MsMs 3599904 Specdb::MsMs 3599905 Specdb::MsMs 3599906 Specdb::MsMs 3599907 Specdb::MsMs 3599908 Burdock Type 1 specific Arctium lappa 4217 27.0 27.0 27.0 mg/100 g