1.0 2019-09-16 21:23:11 UTC 2019-11-26 03:24:13 UTC FDB093555 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone C47H74O17 911.092 910.492600923 (1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-23-one (1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-23-one [H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2 InChI=1S/C47H74O17/c1-42(2)16-22-21-8-9-27-44(5)12-11-28(43(3,4)26(44)10-13-46(27,7)45(21,6)14-15-47(22)17-29(42)63-41(47)57)62-40-37(64-39-36(56)33(53)31(51)24(18-48)60-39)34(54)32(52)25(61-40)20-59-38-35(55)30(50)23(49)19-58-38/h8,22-40,48-56H,9-20H2,1-7H3/t22-,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,44+,45-,46-,47-/m1/s1 CMQUDKMXEKUQCJ-NANHUEAYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Disaccharides Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester 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 Oxepane Polyol Primary alcohol Secondary alcohol Tetrahydrofuran Triterpene saponin Triterpenoid logp 1.74 ALOGPS logs -3.67 ALOGPS solubility 1.93e-01 g/l ALOGPS logp 1.35 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-23-one ChemAxon average_mass 911.092 ChemAxon mono_mass 910.492600923 ChemAxon smiles [H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2 ChemAxon formula C47H74O17 ChemAxon inchi InChI=1S/C47H74O17/c1-42(2)16-22-21-8-9-27-44(5)12-11-28(43(3,4)26(44)10-13-46(27,7)45(21,6)14-15-47(22)17-29(42)63-41(47)57)62-40-37(64-39-36(56)33(53)31(51)24(18-48)60-39)34(54)32(52)25(61-40)20-59-38-35(55)30(50)23(49)19-58-38/h8,22-40,48-56H,9-20H2,1-7H3/t22-,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,44+,45-,46-,47-/m1/s1 ChemAxon inchikey CMQUDKMXEKUQCJ-NANHUEAYSA-N ChemAxon polar_surface_area 263.75 ChemAxon refractivity 222.93 ChemAxon polarizability 98.68 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1272973 Specdb::MsMs 1272974 Specdb::MsMs 1272975 Specdb::MsMs 1387966 Specdb::MsMs 1387967 Specdb::MsMs 1387968 Specdb::MsMs 3609379 Specdb::MsMs 3609380 Specdb::MsMs 3609381 Specdb::MsMs 3609382 Specdb::MsMs 3609383 Specdb::MsMs 3609384 Albizia gummifera Type 1 Albizia gummifera