1.0 2010-04-08 22:10:19 UTC 2019-11-26 03:07:27 UTC FDB012722 beta-Solamarine Alkaloid from Solanum juzepczukii (bitter potato). beta-Solamarine is found in root vegetables and potato. &beta;-solamarine b-Solamarine Solamarin, &beta; Solamarin, beta C45H73NO15 868.0588 867.498020671 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 3671-38-3 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3 VTYQXQQQKWLGBA-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 Azaspirodecane derivatives Azasteroids and derivatives Delta-5-steroids Dialkylamines Diterpene glycosides Diterpenoids Hemiaminals Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Polyols Primary alcohols Secondary alcohols Spirosolanes and derivatives Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Azacycle Azaspirodecane Azasteroid Delta-5-steroid Diterpene glycoside Diterpenoid Glycosyl compound Hemiaminal Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Piperidine Polyol Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Spirosolane skeleton Steroidal alkaloid Steroidal saponin Terpene glycoside Tetrahydrofuran logp 1.58 ALOGPS logs -3.74 ALOGPS solubility 1.59e-01 g/l ALOGPS melting_point Mp 275-277° dec. logp 1.39 ChemAxon pka_strongest_acidic 11.89 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 868.0588 ChemAxon mono_mass 867.498020671 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 ChemAxon formula C45H73NO15 ChemAxon inchi InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3 ChemAxon inchikey VTYQXQQQKWLGBA-UHFFFAOYSA-N ChemAxon polar_surface_area 238.48 ChemAxon refractivity 216.1 ChemAxon polarizability 96.02 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 106338 Specdb::MsMs 106339 Specdb::MsMs 106340 Specdb::MsMs 173055 Specdb::MsMs 173056 Specdb::MsMs 173057 Specdb::MsMs 2286916 Specdb::MsMs 2286917 Specdb::MsMs 2286918 Specdb::MsMs 3082728 Specdb::MsMs 3082729 Specdb::MsMs 3082730 HMDB34357 #<Reference:0x000055ce30625fa8> Potato Type 1 specific Solanum tuberosum 4113 Root vegetables Unknown generic Anti sarcomic 592 A substance that inhibits or prevents the proliferation of neoplasms. Antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms.