1.0 2010-04-08 22:05:13 UTC 2025-11-18 22:34:38 UTC FDB002054 Neotigogenin 3-[4''-glucosyl-6''-arabinosylglucoside] Constituent of sarsaparilla rhizome (Smilax officinalis). Neotigogenin 3-[4''-glucosyl-6''-arabinosylglucoside] is found in herbs and spices. Neotigogenin 3-[4''-glucosyl-6''-arabinosylglucoside] Neotigogenin 3-[b-D-glucosyl-(1->4)-[a-L-arabinosyl-(1->6)]-b-D-glucoside] Neotigogenin 3-[glucosyl-(1->4)-[arabinosyl-(1->6)]-glucoside] Neotigogenin 3-O-[b-D-glucopyranosyl-(1->4)-[a-L-arabinopyranosyl-(1->6)]-b-D-glucopyranoside] C44H72O17 873.0323 872.476950878 2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 181492-99-9 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-40-37(53)34(50)38(60-41-36(52)33(49)32(48)28(15-45)58-41)29(59-40)18-55-39-35(51)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3 ZUIQPSIQYROGAZ-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 Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Glycosyl compound Hydrocarbon derivative Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 0.39 ALOGPS logs -3.47 ALOGPS solubility 2.97e-01 g/l ALOGPS logp 0.65 ChemAxon pka_strongest_acidic 11.77 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 873.0323 ChemAxon mono_mass 872.476950878 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C44H72O17 ChemAxon inchi InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-40-37(53)34(50)38(60-41-36(52)33(49)32(48)28(15-45)58-41)29(59-40)18-55-39-35(51)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3 ChemAxon inchikey ZUIQPSIQYROGAZ-UHFFFAOYSA-N ChemAxon polar_surface_area 255.91 ChemAxon refractivity 210.69 ChemAxon polarizability 95.14 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8219 Specdb::MsMs 8220 Specdb::MsMs 8221 Specdb::MsMs 14891 Specdb::MsMs 14892 Specdb::MsMs 14893 Specdb::MsMs 3049256 Specdb::MsMs 3049257 Specdb::MsMs 3049258 Specdb::MsMs 3117308 Specdb::MsMs 3117309 Specdb::MsMs 3117310 HMDB0030233 Herbs and Spices Unknown generic