1.0 2019-09-16 21:23:08 UTC 2019-11-26 03:24:13 UTC FDB093554 beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate C59H96O27 1237.39 1236.613897831 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-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}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-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}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-46(75)41(70)37(66)29(82-51)23-79-49-44(73)39(68)35(64)27(19-60)80-49)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)84-52-47(85-50-45(74)40(69)36(65)28(20-61)81-50)42(71)38(67)30(83-52)22-78-48-43(72)34(63)26(62)21-77-48/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,56+,57-,58-,59+/m1/s1 JPNLVTCHCCRENP-TVJXBIECSA-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 Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 0.21 ALOGPS logs -2.94 ALOGPS solubility 1.41e+00 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 11.67 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-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}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 1237.39 ChemAxon mono_mass 1236.613897831 ChemAxon smiles [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C59H96O27 ChemAxon inchi InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-46(75)41(70)37(66)29(82-51)23-79-49-44(73)39(68)35(64)27(19-60)80-49)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)84-52-47(85-50-45(74)40(69)36(65)28(20-61)81-50)42(71)38(67)30(83-52)22-78-48-43(72)34(63)26(62)21-77-48/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,56+,57-,58-,59+/m1/s1 ChemAxon inchikey JPNLVTCHCCRENP-TVJXBIECSA-N ChemAxon polar_surface_area 433.05 ChemAxon refractivity 289.75 ChemAxon polarizability 129.81 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 26 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1306795 Specdb::MsMs 1306796 Specdb::MsMs 1306797 Specdb::MsMs 1421302 Specdb::MsMs 1421303 Specdb::MsMs 1421304 Specdb::MsMs 3609373 Specdb::MsMs 3609374 Specdb::MsMs 3609375 Specdb::MsMs 3609376 Specdb::MsMs 3609377 Specdb::MsMs 3609378 Albizia gummifera Type 1 Albizia gummifera