1.0 2016-09-30 23:27:35 UTC 2020-04-22 15:19:04 UTC BMDB0006921 BMDB06921 (S)-3-Hydroxy-N-methylcoclaurine 3'-Hydroxy-(S)-N-methylcoclaurine 3'-Hydroxy-N-methyl-(S)-coclaurine (S)-3'-Hydroxy-N-methylcoclaurine C18H21NO4 315.3636 315.147058165 4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol 4-benzene-1,2-diol COC1=C(O)C=C2[C@H](CC3=CC(O)=C(O)C=C3)N(C)CCC2=C1 InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1 DAUPWJBRVZCBQB-AWEZNQCLSA-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. Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Benzylisoquinolines 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Benzene and substituted derivatives Catechols Hydrocarbon derivatives Organopnictogen compounds Tetrahydroisoquinolines Trialkylamines 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Amine Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzylisoquinoline Catechol Ether Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Tertiary aliphatic amine Tertiary amine Tetrahydroisoquinoline Aromatic heteropolycyclic compounds Isoquinoline alkaloids isoquinoline alkaloid isoquinolines Solid logp 2.27 ALOGPS logs -3.14 ALOGPS logp 2.76 ChemAxon pka_strongest_acidic 7.22 ChemAxon pka_strongest_basic 10.9 ChemAxon iupac 4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol ChemAxon average_mass 315.3636 ChemAxon mono_mass 315.147058165 ChemAxon smiles COC1=C(O)C=C2[C@H](CC3=CC(O)=C(O)C=C3)N(C)CCC2=C1 ChemAxon formula C18H21NO4 ChemAxon inchi InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1 ChemAxon inchikey DAUPWJBRVZCBQB-AWEZNQCLSA-N ChemAxon polar_surface_area 73.16 ChemAxon refractivity 89.35 ChemAxon polarizability 34.24 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 11847 Specdb::CMs 39140 Specdb::CMs 170660 Specdb::MsMs 292150 Specdb::MsMs 292151 Specdb::MsMs 292152 Specdb::MsMs 332260 Specdb::MsMs 332261 Specdb::MsMs 332262 Specdb::MsMs 2843112 Specdb::MsMs 2843113 Specdb::MsMs 2843114 Specdb::MsMs 2865681 Specdb::MsMs 2865682 Specdb::MsMs 2865683 FDB024153 389490 C05202 440591 17079 3-HYDROXY-N-METHYL-S-COCLAURINE