1.0 2010-04-08 22:06:06 UTC 2025-11-18 22:55:17 UTC FDB004120 Neoarctin B Neoarctin b is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Neoarctin b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neoarctin b can be found in burdock, which makes neoarctin b a potential biomarker for the consumption of this food product. C42H46O12 742.818 742.298926921 (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one [H][C@]1(CC2=CC(OC)=C(C=C2)C2=C(OC)C=C(C[C@@]3([H])COC(=O)[C@]3([H])CC3=CC(OC)=C(O)C(OC)=C3)C=C2)COC(=O)[C@]1([H])CC1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1 TYEFCPJCPSRVMT-DSOCELCXSA-N belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Dibenzylbutyrolactone lignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteromonocyclic compounds Alkyl aryl ethers Anisoles Biphenyls and derivatives Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Dimethoxybenzenes Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Tetrahydrofurans Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Biphenyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dibenzylbutyrolactone Dicarboxylic acid or derivatives Dimethoxybenzene Ether Gamma butyrolactone Hydrocarbon derivative Lactone Lignan lactone M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Tetrahydrofuran logp 5.94 ALOGPS logs -6.05 ALOGPS solubility 6.63e-04 g/l ALOGPS logp 6.55 ChemAxon pka_strongest_acidic 9.04 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one ChemAxon average_mass 742.818 ChemAxon mono_mass 742.298926921 ChemAxon smiles [H][C@]1(CC2=CC(OC)=C(C=C2)C2=C(OC)C=C(C[C@@]3([H])COC(=O)[C@]3([H])CC3=CC(OC)=C(O)C(OC)=C3)C=C2)COC(=O)[C@]1([H])CC1=CC(OC)=C(O)C(OC)=C1 ChemAxon formula C42H46O12 ChemAxon inchi InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1 ChemAxon inchikey TYEFCPJCPSRVMT-DSOCELCXSA-N ChemAxon polar_surface_area 148.44 ChemAxon refractivity 199.31 ChemAxon polarizability 78.09 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 10 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66543 Specdb::MsMs 66544 Specdb::MsMs 66545 Specdb::MsMs 124137 Specdb::MsMs 124138 Specdb::MsMs 124139 Specdb::MsMs 3600011 Specdb::MsMs 3600012 Specdb::MsMs 3600013 Specdb::MsMs 3600014 Specdb::MsMs 3600015 Specdb::MsMs 3600016 Burdock Type 1 specific Arctium lappa 4217 3.8 3.8 3.8 mg/100 g