1.0 2010-04-08 22:10:12 UTC 2019-11-26 03:06:55 UTC FDB012503 Demissine Alkaloid from Solanum juzepczukii (bitter potato) Lycopersicon pimpinellifolium (currant tomato). Demissine is found in root vegetables, garden tomato, and potato. Demissine C50H83NO20 1018.1887 1017.550844101 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6077-69-6 CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3 KWRYHKRVKRBBBU-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Acetals Alkaloids and derivatives Azacyclic compounds Azasteroids and derivatives Diterpene glycosides Diterpenoids Hydrocarbon derivatives Indolizidines N-alkylpyrrolidines O-glycosyl compounds Oligosaccharides Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Polyols Primary alcohols Secondary alcohols Solanidines and derivatives Trialkylamines Acetal Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Azacycle Azasteroid Diterpene glycoside Diterpenoid Glycosyl compound Hydrocarbon derivative Indolizidine N-alkylpyrrolidine O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Piperidine Polyol Primary alcohol Pyrrolidine Secondary alcohol Solanidane skeleton Steroidal alkaloid Steroidal saponin Terpene glycoside Tertiary aliphatic amine Tertiary amine logp 0.24 ALOGPS logs -2.80 ALOGPS solubility 1.63e+00 g/l ALOGPS melting_point Mp 305-308° dec. logp -2.3 ChemAxon pka_strongest_acidic 11.69 ChemAxon pka_strongest_basic 12.42 ChemAxon iupac 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1018.1887 ChemAxon mono_mass 1017.550844101 ChemAxon smiles CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C50H83NO20 ChemAxon inchi InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3 ChemAxon inchikey KWRYHKRVKRBBBU-UHFFFAOYSA-N ChemAxon polar_surface_area 319.84 ChemAxon refractivity 243.7 ChemAxon polarizability 110.77 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 21 ChemAxon donor_count 12 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 67023 Specdb::MsMs 67024 Specdb::MsMs 67025 Specdb::MsMs 124746 Specdb::MsMs 124747 Specdb::MsMs 124748 Specdb::MsMs 2394817 Specdb::MsMs 2394818 Specdb::MsMs 2394819 Specdb::MsMs 2540081 Specdb::MsMs 2540082 Specdb::MsMs 2540083 Specdb::NmrOneD 124818 Specdb::NmrOneD 124819 Specdb::NmrOneD 124820 Specdb::NmrOneD 124821 Specdb::NmrOneD 124822 Specdb::NmrOneD 124823 Specdb::NmrOneD 124824 Specdb::NmrOneD 124825 Specdb::NmrOneD 124826 Specdb::NmrOneD 124827 Specdb::NmrOneD 124828 Specdb::NmrOneD 124829 Specdb::NmrOneD 124830 Specdb::NmrOneD 124831 Specdb::NmrOneD 124832 Specdb::NmrOneD 124833 Specdb::NmrOneD 124834 Specdb::NmrOneD 124835 Specdb::NmrOneD 124836 Specdb::NmrOneD 124837 HMDB34205 #<Reference:0x000055ce33433238> Garden tomato Type 1 specific Solanum lycopersicum 4081 Potato Type 1 specific Solanum tuberosum 4113 Root vegetables Unknown generic Anti cholinesterase 184 An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8). Anti feedant 275 Hemolytic 973 Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.