1.02010-04-08 22:07:26 UTC2019-11-26 03:01:29 UTCFDB007092beta-2-ChaconineBeta-2-chaconine is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Beta-2-chaconine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Beta-2-chaconine can be found in potato, which makes beta-2-chaconine a potential biomarker for the consumption of this food product.C39H63NO10705.9182705.4451972412-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triolCC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OInChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3IBVPROGUDFDQRN-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 saponinsOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesSteroidal glycosidesAliphatic heteropolycyclic compoundsAcetalsAlkaloids and derivativesAzacyclic compoundsAzasteroids and derivativesDelta-5-steroidsDisaccharidesDiterpene glycosidesDiterpenoidsHydrocarbon derivativesIndolizidinesN-alkylpyrrolidinesO-glycosyl compoundsOrganopnictogen compoundsOxacyclic compoundsOxanesPiperidinesPolyolsPrimary alcoholsSecondary alcoholsSolanidines and derivativesTrialkylaminesAcetalAlcoholAliphatic heteropolycyclic compoundAlkaloid or derivativesAmineAzacycleAzasteroidDelta-5-steroidDisaccharideDiterpene glycosideDiterpenoidGlycosyl compoundHydrocarbon derivativeIndolizidineN-alkylpyrrolidineO-glycosyl compoundOrganic nitrogen compoundOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOxacycleOxanePiperidinePolyolPrimary alcoholPyrrolidineSecondary alcoholSolanidane skeletonSteroidal alkaloidSteroidal saponinTerpene glycosideTertiary aliphatic amineTertiary aminelogp2.58logs-3.90solubility8.85e-02 g/llogp1.4pka_strongest_acidic12.3pka_strongest_basic11.83iupac2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triolaverage_mass705.9182mono_mass705.445197241smilesCC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OformulaC39H63NO10inchiInChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3inchikeyIBVPROGUDFDQRN-UHFFFAOYSA-Npolar_surface_area161.54refractivity184.14polarizability80.59rotatable_bond_count5acceptor_count11donor_count6physiological_charge1formal_charge0Specdb::MsMs55629Specdb::MsMs55630Specdb::MsMs55631Specdb::MsMs110820Specdb::MsMs110821Specdb::MsMs110822Specdb::MsMs3603632Specdb::MsMs3603633Specdb::MsMs3603634Specdb::MsMs3603635Specdb::MsMs3603636Specdb::MsMs3603637PotatoType 1specificSolanum tuberosum4113anti cholinesterase184An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8).pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.