1.0 2010-04-08 22:13:48 UTC 2018-05-29 01:37:32 UTC FDB018575 Hoduloside I Constituent of Hovenia dulcis (raisin tree) Hoduloside I C48H78O19 959.1215 958.513730314 (2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one (2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one [H][C@@]1(CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C InChI=1S/C48H78O19/c1-21(2)15-23(62-42-38(59)35(56)32(53)25(18-49)63-42)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(51)60-20-48)65-43-39(36(57)33(54)26(19-50)64-43)66-41-37(58)34(55)31(52)22(3)61-41/h15,22-29,31-43,49-50,52-59H,9-14,16-20H2,1-8H3/t22-,23-,24+,25+,26+,27?,28?,29-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,45-,46+,47-,48-/m0/s1 DPMKYRJUMRDZSZ-FIWJQJQPSA-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 Alkyl glycosides Carbonyl compounds Carboxylic acid esters Dialkyl ethers Disaccharides Diterpene lactones Diterpenoids Epoxides Fatty acyl glycosides of mono- and disaccharides 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 Alkyl glycoside Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Disaccharide Diterpene glycoside Diterpene lactone Diterpenoid Ether Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide 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 0.58 ALOGPS logs -3.47 ALOGPS solubility 3.23e-01 g/l ALOGPS melting_point Mp 184-186° logp 0.043 ChemAxon pka_strongest_acidic 11.85 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one ChemAxon average_mass 959.1215 ChemAxon mono_mass 958.513730314 ChemAxon smiles [H][C@@]1(CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C ChemAxon formula C48H78O19 ChemAxon inchi InChI=1S/C48H78O19/c1-21(2)15-23(62-42-38(59)35(56)32(53)25(18-49)63-42)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(51)60-20-48)65-43-39(36(57)33(54)26(19-50)64-43)66-41-37(58)34(55)31(52)22(3)61-41/h15,22-29,31-43,49-50,52-59H,9-14,16-20H2,1-8H3/t22-,23-,24+,25+,26+,27?,28?,29-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,45-,46+,47-,48-/m0/s1 ChemAxon inchikey DPMKYRJUMRDZSZ-FIWJQJQPSA-N ChemAxon polar_surface_area 296.51 ChemAxon refractivity 232.47 ChemAxon polarizability 102.09 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97746 Specdb::MsMs 97747 Specdb::MsMs 97748 Specdb::MsMs 162516 Specdb::MsMs 162517 Specdb::MsMs 162518 Specdb::MsMs 2283094 Specdb::MsMs 2283095 Specdb::MsMs 2283096 Specdb::MsMs 3085198 Specdb::MsMs 3085199 Specdb::MsMs 3085200 HMDB39075 #<Reference:0x000055ce322f1218>