1.0 2010-04-08 22:09:52 UTC 2019-11-26 03:05:39 UTC FDB011881 Isoliensinine Alkaloid from the seed embryo of Nelumbo nucifera (East Indian lotus). Isoliensinine is found in coffee and coffee products. Isoliensinin Isoliensinine C37H42N2O6 610.7392 610.304287086 1-{[4-hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol 1-{[4-hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 6817-41-0 COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC4=C(O)C=CC(CC5N(C)CCC6=CC(OC)=C(O)C=C56)=C4)C=C23)C=C1 InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 AJPXZTKPPINUKN-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 Anisoles Aralkylamines Azacyclic compounds Diarylethers Hydrocarbon derivatives Methoxybenzenes Organopnictogen compounds Phenoxy compounds Tetrahydroisoquinolines Trialkylamines 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Amine Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzylisoquinoline Diaryl ether Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Tertiary aliphatic amine Tertiary amine Tetrahydroisoquinoline logp 5.71 ALOGPS logs -5.10 ALOGPS solubility 4.87e-03 g/l ALOGPS logp 5.23 ChemAxon pka_strongest_acidic 7.16 ChemAxon pka_strongest_basic 10.9 ChemAxon iupac 1-{[4-hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol ChemAxon average_mass 610.7392 ChemAxon mono_mass 610.304287086 ChemAxon smiles COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC4=C(O)C=CC(CC5N(C)CCC6=CC(OC)=C(O)C=C56)=C4)C=C23)C=C1 ChemAxon formula C37H42N2O6 ChemAxon inchi InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 ChemAxon inchikey AJPXZTKPPINUKN-UHFFFAOYSA-N ChemAxon polar_surface_area 83.86 ChemAxon refractivity 177.43 ChemAxon polarizability 68.01 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 13034 Specdb::MsMs 13035 Specdb::MsMs 13036 Specdb::MsMs 19706 Specdb::MsMs 19707 Specdb::MsMs 19708 Specdb::MsMs 2796647 Specdb::MsMs 2796648 Specdb::MsMs 2796649 Specdb::MsMs 2886188 Specdb::MsMs 2886189 Specdb::MsMs 2886190 Specdb::CMs 24973 Specdb::CMs 43481 Specdb::CMs 516143 Specdb::CMs 516144 Specdb::CMs 516145 Specdb::CMs 516146 Specdb::CMs 516147 Specdb::CMs 792375 HMDB33749 #<Reference:0x000055ce319f8210> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390