1.02010-04-08 22:11:05 UTC2019-11-26 03:09:32 UTCFDB014119PromucosineAlkaloid from Annona purpurea (soncoya). Promucosine is found in beverages and fruits.PromucosineC20H21NO5355.3844355.141972787methyl 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'-carboxylatemethyl 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'-carboxylate275355-87-8COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC31C=CC(=O)C=C1InChI=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,6,9,11H2,1-3H3RRWYPLCSLKEVAO-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.ProaporphinesOrganic compoundsAlkaloids and derivativesProaporphinesAromatic heteropolycyclic compoundsAlkyl aryl ethersAnisolesAzacyclic compoundsCyclic ketonesHydrocarbon derivativesIndanesMethylcarbamatesOrganic carbonic acids and derivativesOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsTetrahydroisoquinolinesAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundAzacycleBenzenoidCarbamic acid esterCarbonic acid derivativeCarbonyl groupCyclic ketoneEtherHydrocarbon derivativeIndaneKetoneMethylcarbamateOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundProaporphineTetrahydroisoquinolinelogp2.05logs-3.82solubility5.35e-02 g/lmelting_pointMp 125-127°logp2.3pka_strongest_basic-4.6iupacmethyl 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'-carboxylateaverage_mass355.3844mono_mass355.141972787smilesCOC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC31C=CC(=O)C=C1formulaC20H21NO5inchiInChI=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,6,9,11H2,1-3H3inchikeyRRWYPLCSLKEVAO-UHFFFAOYSA-Npolar_surface_area65.07refractivity98.16polarizability36.8rotatable_bond_count3acceptor_count4donor_count0physiological_charge0formal_charge0Specdb::CMs14345Specdb::CMs132120Specdb::CMs139854Specdb::MsMs65802Specdb::MsMs65803Specdb::MsMs65804Specdb::MsMs123243Specdb::MsMs123244Specdb::MsMs123245Specdb::MsMs3058792Specdb::MsMs3058793Specdb::MsMs3058794Specdb::MsMs3108340Specdb::MsMs3108341Specdb::MsMs3108342HMDB35438#<Reference:0x00005556755e9c98>BeveragesUnknowngenericFruitsUnknowngeneric