1.0 2010-04-08 22:11:05 UTC 2019-11-26 03:09:32 UTC FDB014119 Promucosine Alkaloid from Annona purpurea (soncoya). Promucosine is found in beverages and fruits. Promucosine C20H21NO5 355.3844 355.141972787 methyl 10',11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaene-5'-carboxylate methyl 10',11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaene-5'-carboxylate 275355-87-8 COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC31C=CC(=O)C=C1 InChI=1S/C20H21NO5/c1-24-15-10-12-6-9-21(19(23)26-3)14-11-20(7-4-13(22)5-8-20)17(16(12)14)18(15)25-2/h4-5,7-8,10,14H,6,9,11H2,1-3H3 RRWYPLCSLKEVAO-UHFFFAOYSA-N belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol. Proaporphines Organic compounds Alkaloids and derivatives Proaporphines Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Azacyclic compounds Cyclic ketones Hydrocarbon derivatives Indanes Methylcarbamates Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Tetrahydroisoquinolines Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbamic acid ester Carbonic acid derivative Carbonyl group Cyclic ketone Ether Hydrocarbon derivative Indane Ketone Methylcarbamate Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Proaporphine Tetrahydroisoquinoline logp 2.05 ALOGPS logs -3.82 ALOGPS solubility 5.35e-02 g/l ALOGPS melting_point Mp 125-127° logp 2.3 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac methyl 10',11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaene-5'-carboxylate ChemAxon average_mass 355.3844 ChemAxon mono_mass 355.141972787 ChemAxon smiles COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC31C=CC(=O)C=C1 ChemAxon formula C20H21NO5 ChemAxon inchi InChI=1S/C20H21NO5/c1-24-15-10-12-6-9-21(19(23)26-3)14-11-20(7-4-13(22)5-8-20)17(16(12)14)18(15)25-2/h4-5,7-8,10,14H,6,9,11H2,1-3H3 ChemAxon inchikey RRWYPLCSLKEVAO-UHFFFAOYSA-N ChemAxon polar_surface_area 65.07 ChemAxon refractivity 98.16 ChemAxon polarizability 36.8 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14345 Specdb::CMs 132120 Specdb::CMs 139854 Specdb::MsMs 65802 Specdb::MsMs 65803 Specdb::MsMs 65804 Specdb::MsMs 123243 Specdb::MsMs 123244 Specdb::MsMs 123245 Specdb::MsMs 3058792 Specdb::MsMs 3058793 Specdb::MsMs 3058794 Specdb::MsMs 3108340 Specdb::MsMs 3108341 Specdb::MsMs 3108342 HMDB35438 #<Reference:0x000055ce332c5338> Beverages Unknown generic Fruits Unknown generic