1.0 2010-04-08 22:05:17 UTC 2018-05-28 23:07:30 UTC FDB002225 (S)-Isoboldine Alkaloid from Sassafras and from the leaves of Peumus boldus (boldo). Flavouring ingredient. (+)-Isoboldine 2,10-Dimethoxy-6a-aporphine-1,9-diol 2,10-Dimethoxy-6alpha-aporphine-1,9-diol 21H,23H-Porphin 21H,23H-Porphine D-Isoboldine delta-Isoboldine Isoboldine Porphine Prolmon Protoporphyrin disodium S-1,9-Dihydroxy-2,10-dimethoxyaporphine S-2,10-Dimethoxy-6aalpha-aporphine-1,9-diol S-N-Methylaurelliptine C19H21NO4 327.3743 327.147058165 4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-5,16-diol 4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-5,16-diol 3019-51-0 COC1=CC2=C(CC3N(C)CCC4=C3C2=C(O)C(OC)=C4)C=C1O InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 LINHZVMHXABQLB-UHFFFAOYSA-N belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Aporphines Organic compounds Alkaloids and derivatives Aporphines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Benzoquinolines Hydrocarbon derivatives Naphthols and derivatives Organopnictogen compounds Phenanthrenes and derivatives Tetrahydroisoquinolines Trialkylamines 1-hydroxy-2-unsubstituted benzenoid 1-naphthol Alkyl aryl ether Amine Anisole Aporphine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoquinoline Ether Hydrocarbon derivative Naphthalene Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenanthrene Quinoline Tertiary aliphatic amine Tertiary amine Tetrahydroisoquinoline Solid logp 2.34 ALOGPS logs -3.00 ALOGPS solubility 3.29e-01 g/l ALOGPS melting_point Mp 178-180° dec. logp 2.78 ChemAxon pka_strongest_acidic 9.51 ChemAxon pka_strongest_basic 6.78 ChemAxon iupac 4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-5,16-diol ChemAxon average_mass 327.3743 ChemAxon mono_mass 327.147058165 ChemAxon smiles COC1=CC2=C(CC3N(C)CCC4=C3C2=C(O)C(OC)=C4)C=C1O ChemAxon formula C19H21NO4 ChemAxon inchi InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 ChemAxon inchikey LINHZVMHXABQLB-UHFFFAOYSA-N ChemAxon polar_surface_area 62.16 ChemAxon refractivity 92.91 ChemAxon polarizability 35.58 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 55863 Specdb::MsMs 55864 Specdb::MsMs 55865 Specdb::MsMs 111123 Specdb::MsMs 111124 Specdb::MsMs 111125 HMDB00839 #<Reference:0x000055ce322c23f0> #<Reference:0x000055ce322c2238>