1.0 2010-04-08 22:12:08 UTC 2018-05-29 01:23:24 UTC FDB015922 Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester Constituent of Quillaja saponaria (soap-bark tree) Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester C80H124O44 1789.8142 1788.746547336 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 299184-69-3 CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O InChI=1S/C80H124O44/c1-27-57(117-66-50(97)42(89)33(86)23-108-66)60(119-68-52(99)47(94)44(91)35(21-81)113-68)56(103)71(110-27)123-64-62(121-70-54(101)49(96)46(93)37(115-70)25-107-29(3)84)58(112-30(4)85)28(2)111-72(64)124-74(106)80-18-17-75(5,6)19-32(80)31-11-12-39-76(7)15-14-41(77(8,26-83)38(76)13-16-78(39,9)79(31,10)20-40(80)88)116-73-63(122-69-53(100)48(95)45(92)36(22-82)114-69)59(55(102)61(120-73)65(104)105)118-67-51(98)43(90)34(87)24-109-67/h11,26-28,32-64,66-73,81-82,86-103H,12-25H2,1-10H3,(H,104,105) IPTFGTAXXVOSDM-UHFFFAOYSA-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 Aldehydes Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Tetracarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.09 ALOGPS logs -2.38 ALOGPS solubility 7.44e+00 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1789.8142 ChemAxon mono_mass 1788.746547336 ChemAxon smiles CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O ChemAxon formula C80H124O44 ChemAxon inchi InChI=1S/C80H124O44/c1-27-57(117-66-50(97)42(89)33(86)23-108-66)60(119-68-52(99)47(94)44(91)35(21-81)113-68)56(103)71(110-27)123-64-62(121-70-54(101)49(96)46(93)37(115-70)25-107-29(3)84)58(112-30(4)85)28(2)111-72(64)124-74(106)80-18-17-75(5,6)19-32(80)31-11-12-39-76(7)15-14-41(77(8,26-83)38(76)13-16-78(39,9)79(31,10)20-40(80)88)116-73-63(122-69-53(100)48(95)45(92)36(22-82)114-69)59(55(102)61(120-73)65(104)105)118-67-51(98)43(90)34(87)24-109-67/h11,26-28,32-64,66-73,81-82,86-103H,12-25H2,1-10H3,(H,104,105) ChemAxon inchikey IPTFGTAXXVOSDM-UHFFFAOYSA-N ChemAxon polar_surface_area 676.32 ChemAxon refractivity 398.41 ChemAxon polarizability 178.25 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 41 ChemAxon donor_count 21 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 301651 Specdb::MsMs 301652 Specdb::MsMs 301653 Specdb::MsMs 344200 Specdb::MsMs 344201 Specdb::MsMs 344202 Specdb::MsMs 2701102 Specdb::MsMs 2701103 Specdb::MsMs 2701104 Specdb::MsMs 3007454 Specdb::MsMs 3007455 Specdb::MsMs 3007456 Specdb::NmrOneD 137750 Specdb::NmrOneD 137751 Specdb::NmrOneD 137752 Specdb::NmrOneD 137753 Specdb::NmrOneD 137754 Specdb::NmrOneD 137755 Specdb::NmrOneD 137756 Specdb::NmrOneD 137757 Specdb::NmrOneD 137758 Specdb::NmrOneD 137759 Specdb::NmrOneD 137760 Specdb::NmrOneD 137761 Specdb::NmrOneD 137762 Specdb::NmrOneD 137763 Specdb::NmrOneD 137764 Specdb::NmrOneD 137765 Specdb::NmrOneD 137766 Specdb::NmrOneD 137767 Specdb::NmrOneD 137768 Specdb::NmrOneD 137769 HMDB36952 #<Reference:0x000055ce31e93dd8>