1.0 2010-04-08 22:13:48 UTC 2018-05-29 01:37:32 UTC FDB018576 Hoduloside II Constituent of Hovenia dulcis (raisin tree) Hoduloside II C48H78O19 959.1215 958.513730314 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3 WGBVZRNBBJVXAT-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 O-glycosyl compounds Oligosaccharides 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 O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Phenanthrene Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp 0.61 ALOGPS logs -3.27 ALOGPS solubility 5.18e-01 g/l ALOGPS melting_point Mp 188-190° logp 0.043 ChemAxon pka_strongest_acidic 11.88 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one ChemAxon average_mass 959.1215 ChemAxon mono_mass 958.513730314 ChemAxon smiles CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C48H78O19 ChemAxon inchi InChI=1S/C48H78O19/c1-21(2)15-23(51)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(52)60-20-48)64-43-39(66-41-36(58)34(56)31(53)22(3)61-41)38(33(55)26(19-50)63-43)65-42-37(59)35(57)32(54)25(18-49)62-42/h15,22-29,31-43,49-51,53-59H,9-14,16-20H2,1-8H3 ChemAxon inchikey WGBVZRNBBJVXAT-UHFFFAOYSA-N ChemAxon polar_surface_area 296.51 ChemAxon refractivity 232.47 ChemAxon polarizability 101.99 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8150 Specdb::MsMs 8151 Specdb::MsMs 8152 Specdb::MsMs 14822 Specdb::MsMs 14823 Specdb::MsMs 14824 Specdb::MsMs 2689676 Specdb::MsMs 2689677 Specdb::MsMs 2689678 Specdb::MsMs 2988962 Specdb::MsMs 2988963 Specdb::MsMs 2988964 HMDB39076 #<Reference:0x000055ce30bec540>