1.0 2010-04-08 22:11:12 UTC 2018-05-29 01:11:00 UTC FDB014308 Saponin H Constituent of Hovenia dulcis (raisin tree) Saponin H Theasaponin C36H58O10 650.8397 650.402998076 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one 85202-26-2 CC(C)=CC(O)CC1(C)OC1C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1 InChI=1S/C36H58O10/c1-19(2)14-20(38)15-35(7)30(46-35)21-8-9-24-33(5)12-11-25(45-31-29(42)28(41)27(40)22(17-37)44-31)32(3,4)23(33)10-13-34(24,6)36(21)16-26(39)43-18-36/h14,20-25,27-31,37-38,40-42H,8-13,15-18H2,1-7H3 KPOSIVPPNIGLFV-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 Diterpene lactones Diterpenoids Epoxides Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides 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 Diterpene glycoside Diterpene lactone Diterpenoid Ether Gamma butyrolactone Glycosyl compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Phenanthrene Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp 2.60 ALOGPS logs -4.62 ALOGPS solubility 1.57e-02 g/l ALOGPS melting_point Mp 171-172° logp 2.54 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one ChemAxon average_mass 650.8397 ChemAxon mono_mass 650.402998076 ChemAxon smiles CC(C)=CC(O)CC1(C)OC1C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1 ChemAxon formula C36H58O10 ChemAxon inchi InChI=1S/C36H58O10/c1-19(2)14-20(38)15-35(7)30(46-35)21-8-9-24-33(5)12-11-25(45-31-29(42)28(41)27(40)22(17-37)44-31)32(3,4)23(33)10-13-34(24,6)36(21)16-26(39)43-18-36/h14,20-25,27-31,37-38,40-42H,8-13,15-18H2,1-7H3 ChemAxon inchikey KPOSIVPPNIGLFV-UHFFFAOYSA-N ChemAxon polar_surface_area 158.44 ChemAxon refractivity 169.18 ChemAxon polarizability 72.71 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 644271 Specdb::CMs 644272 Specdb::CMs 644273 Specdb::CMs 644274 Specdb::CMs 644275 Specdb::CMs 644276 Specdb::CMs 644277 Specdb::CMs 644278 Specdb::CMs 644279 Specdb::CMs 644280 Specdb::CMs 644281 Specdb::CMs 644282 Specdb::CMs 644283 Specdb::CMs 644284 Specdb::CMs 644285 Specdb::CMs 644286 Specdb::CMs 644287 Specdb::CMs 644288 Specdb::CMs 644289 Specdb::CMs 644290 Specdb::CMs 644291 Specdb::CMs 644292 Specdb::CMs 644293 Specdb::CMs 644294 Specdb::CMs 644295 Specdb::MsMs 103464 Specdb::MsMs 103465 Specdb::MsMs 103466 Specdb::MsMs 169512 Specdb::MsMs 169513 Specdb::MsMs 169514 Specdb::MsMs 2459452 Specdb::MsMs 2459453 Specdb::MsMs 2459454 Specdb::MsMs 2475752 Specdb::MsMs 2475753 Specdb::MsMs 2475754 HMDB35607 #<Reference:0x000055ce33336128>