1.0 2010-04-08 22:11:27 UTC 2018-05-29 01:14:23 UTC FDB014762 Saponin E Constituent of Hovenia dulcis (raisin tree) Saponin E C42H68O14 796.9809 796.460906884 7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one 7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one 85191-73-7 CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O InChI=1S/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3 BHPKMBDCWXHRQT-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Dialkyl ethers Disaccharides Diterpene lactones Diterpenoids Epoxides Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Disaccharide Diterpene glycoside Diterpene lactone Diterpenoid Ether Gamma butyrolactone Glycosyl compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Phenanthrene Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp 2.07 ALOGPS logs -3.96 ALOGPS solubility 8.68e-02 g/l ALOGPS melting_point Mp 167-169.5° logp 1.81 ChemAxon pka_strongest_acidic 11.95 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one ChemAxon average_mass 796.9809 ChemAxon mono_mass 796.460906884 ChemAxon smiles CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O ChemAxon formula C42H68O14 ChemAxon inchi InChI=1S/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3 ChemAxon inchikey BHPKMBDCWXHRQT-UHFFFAOYSA-N ChemAxon polar_surface_area 217.36 ChemAxon refractivity 200.05 ChemAxon polarizability 87.18 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787556 Specdb::CMs 787557 Specdb::CMs 787558 Specdb::CMs 787559 Specdb::CMs 787560 Specdb::CMs 787561 Specdb::CMs 787562 Specdb::MsMs 76224 Specdb::MsMs 76225 Specdb::MsMs 76226 Specdb::MsMs 136017 Specdb::MsMs 136018 Specdb::MsMs 136019 Specdb::MsMs 2817183 Specdb::MsMs 2817184 Specdb::MsMs 2817185 Specdb::MsMs 2888638 Specdb::MsMs 2888639 Specdb::MsMs 2888640 HMDB35958 #<Reference:0x000055ce30239430>