1.0 2010-04-08 22:10:12 UTC 2019-11-26 03:06:53 UTC FDB012490 Jurubine Alkaloid from Solanum torvum (pea eggplant). Jurubine is found in fruits. C33H57NO8 595.8076 595.408417805 2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 14256-61-2 CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3 YEWUMIMAJWFDQG-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 Alkyl glycosides Fatty acyl glycosides of mono- and disaccharides Furostanes and derivatives Hemiacetals Hexoses Hydrocarbon derivatives Hydroxysteroids Monoalkylamines O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Amine Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Furostane-skeleton Glycosyl compound Hemiacetal Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Monosaccharide O-glycosyl compound Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Primary aliphatic amine Primary amine Secondary alcohol Steroidal saponin Tetrahydrofuran logp 2.15 ALOGPS logs -4.74 ALOGPS solubility 1.07e-02 g/l ALOGPS melting_point Mp 212-214° logp 2.1 ChemAxon pka_strongest_acidic 11.71 ChemAxon pka_strongest_basic 10.42 ChemAxon iupac 2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 595.8076 ChemAxon mono_mass 595.408417805 ChemAxon smiles CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C33H57NO8 ChemAxon inchi InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3 ChemAxon inchikey YEWUMIMAJWFDQG-UHFFFAOYSA-N ChemAxon polar_surface_area 154.86 ChemAxon refractivity 157 ChemAxon polarizability 68.83 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13011 Specdb::CMs 43758 Specdb::CMs 283054 Specdb::CMs 449474 Specdb::CMs 449475 Specdb::CMs 449476 Specdb::CMs 449477 Specdb::CMs 449478 Specdb::CMs 449479 Specdb::CMs 449480 Specdb::CMs 449481 Specdb::CMs 449482 Specdb::CMs 449483 Specdb::CMs 449484 Specdb::CMs 449485 Specdb::CMs 449486 Specdb::CMs 449487 Specdb::CMs 449488 Specdb::CMs 449489 Specdb::CMs 449490 Specdb::CMs 449491 Specdb::CMs 449492 Specdb::CMs 449493 Specdb::CMs 449494 Specdb::CMs 449495 Specdb::MsMs 67932 Specdb::MsMs 67933 Specdb::MsMs 67934 Specdb::MsMs 125850 Specdb::MsMs 125851 Specdb::MsMs 125852 Specdb::MsMs 2396364 Specdb::MsMs 2396365 Specdb::MsMs 2396366 Specdb::MsMs 2541944 Specdb::MsMs 2541945 Specdb::MsMs 2541946 HMDB34194 #<Reference:0x000055ce305f7630> Fruits Unknown generic