1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:29 UTC FDB011024 Thalicpureine Alkaloid from the leaves of Annona purpurea (soncoya). Thalicpureine is found in beverages and fruits. 2,3,4,6,7-Pentamethoxy-1-(2-methylaminoethyl)phenanthrene 2,3,4,6,7-Pentamethoxy-N-methyl-1-phenanthrenemethanamine, 9CI C22H27NO5 385.4535 385.188922979 methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine 218900-91-5 CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1 InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3 VMIFHEUVQQHIOK-UHFFFAOYSA-N belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety. 6,6a-secoaporphines Organic compounds Alkaloids and derivatives 6,6a-secoaporphines Aromatic homopolycyclic compounds Alkyl aryl ethers Anisoles Aralkylamines Dialkylamines Hydrocarbon derivatives Naphthalenes Organopnictogen compounds Phenanthrenes and derivatives Phenethylamines 6,6a-secoaporphine Alkyl aryl ether Amine Anisole Aralkylamine Aromatic homopolycyclic compound Benzenoid Ether Hydrocarbon derivative Naphthalene Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenanthrene Phenethylamine Secondary aliphatic amine Secondary amine logp 3.58 ALOGPS logs -4.88 ALOGPS solubility 5.06e-03 g/l ALOGPS melting_point Mp 196-197° logp 3.01 ChemAxon pka_strongest_basic 10.02 ChemAxon iupac methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine ChemAxon average_mass 385.4535 ChemAxon mono_mass 385.188922979 ChemAxon smiles CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1 ChemAxon formula C22H27NO5 ChemAxon inchi InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3 ChemAxon inchikey VMIFHEUVQQHIOK-UHFFFAOYSA-N ChemAxon polar_surface_area 58.18 ChemAxon refractivity 109.28 ChemAxon polarizability 43.14 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12604 Specdb::CMs 170013 Specdb::MsMs 52563 Specdb::MsMs 52564 Specdb::MsMs 52565 Specdb::MsMs 173664 Specdb::MsMs 173665 Specdb::MsMs 173666 Specdb::MsMs 2674855 Specdb::MsMs 2674856 Specdb::MsMs 2674857 Specdb::MsMs 3034742 Specdb::MsMs 3034743 Specdb::MsMs 3034744 HMDB33032 #<Reference:0x000055ce323e8c70> Beverages Unknown generic Fruits Unknown generic