1.0 2010-04-08 22:09:26 UTC 2025-11-18 23:24:01 UTC FDB011027 Tejedine Alkaloid from Berberis vulgaris sspecies australis (barberry). Tejedine is found in tea and fruits. (-)-Tejedine Tejedine C38H40N2O9 668.7322 668.273380888 methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate 221001-23-6 COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1 InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3 ZDYMPVYROQQXLO-UHFFFAOYSA-N belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Benzylisoquinolines Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Amino acids and derivatives Anisoles Aralkylamines Azacyclic compounds Benzoyl derivatives Diarylethers Diphenylethers Hydrocarbon derivatives Isoquinolones and derivatives Lactams Methyl esters Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Phenoxy compounds Tertiary carboxylic acid amides Tetrahydroisoquinolines Trialkylamines p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Amine Amino acid or derivatives Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Benzylisoquinoline Carboxamide group Carboxylic acid derivative Carboxylic acid ester Diaryl ether Diphenylether Ether Hydrocarbon derivative Isoquinolone Lactam Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenoxy compound Tertiary aliphatic amine Tertiary amine Tertiary carboxylic acid amide Tetrahydroisoquinoline logp 5.34 ALOGPS logs -5.07 ALOGPS solubility 5.65e-03 g/l ALOGPS melting_point Mp 132-134° logp 4.71 ChemAxon pka_strongest_acidic 7.39 ChemAxon pka_strongest_basic 8.19 ChemAxon iupac methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate ChemAxon average_mass 668.7322 ChemAxon mono_mass 668.273380888 ChemAxon smiles COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1 ChemAxon formula C38H40N2O9 ChemAxon inchi InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3 ChemAxon inchikey ZDYMPVYROQQXLO-UHFFFAOYSA-N ChemAxon polar_surface_area 116.23 ChemAxon refractivity 185.01 ChemAxon polarizability 70.59 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 7 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9473 Specdb::MsMs 9474 Specdb::MsMs 9475 Specdb::MsMs 16145 Specdb::MsMs 16146 Specdb::MsMs 16147 Specdb::MsMs 2668156 Specdb::MsMs 2668157 Specdb::MsMs 2668158 Specdb::MsMs 3014587 Specdb::MsMs 3014588 Specdb::MsMs 3014589 Specdb::CMs 701233 Specdb::CMs 701234 HMDB33035 #<Reference:0x000055ce30bd9120> Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442