1.0 2010-04-08 22:10:00 UTC 2019-11-26 03:06:13 UTC FDB012118 Liensinine Alkaloid from seed embryo of Nelumbo nucifera (East Indian lotus). Liensinine is found in coffee and coffee products and sacred lotus. Liensinine C37H42N2O6 610.7392 610.304287086 4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)phenol 2586-96-1 COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1 InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 XCUCMLUTCAKSOZ-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 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 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 -5.13 ALOGPS solubility 4.53e-03 g/l ALOGPS melting_point Mp 95-99° logp 5.81 ChemAxon pka_strongest_acidic 8.96 ChemAxon pka_strongest_basic 8.41 ChemAxon iupac 4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol ChemAxon average_mass 610.7392 ChemAxon mono_mass 610.304287086 ChemAxon smiles COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1 ChemAxon formula C37H42N2O6 ChemAxon inchi InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 ChemAxon inchikey XCUCMLUTCAKSOZ-UHFFFAOYSA-N ChemAxon polar_surface_area 83.86 ChemAxon refractivity 177.43 ChemAxon polarizability 68.15 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99819 Specdb::MsMs 99820 Specdb::MsMs 99821 Specdb::MsMs 165015 Specdb::MsMs 165016 Specdb::MsMs 165017 Specdb::MsMs 2804739 Specdb::MsMs 2804740 Specdb::MsMs 2804741 Specdb::MsMs 2874242 Specdb::MsMs 2874243 Specdb::MsMs 2874244 Specdb::CMs 17810 Specdb::CMs 43585 Specdb::CMs 516148 Specdb::CMs 516149 Specdb::CMs 516150 Specdb::CMs 516151 Specdb::CMs 516152 Specdb::CMs 792376 HMDB33920 #<Reference:0x000055ce316a8e70> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 Sacred lotus Type 1 specific Nelumbo nucifera 4432