1.0 2010-04-08 22:12:08 UTC 2018-05-29 01:23:22 UTC FDB015918 Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-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)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester C74H114O39 1627.6736 1626.693723906 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-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-({3,4-dihydroxy-6-methyl-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 299184-68-2 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(O)C1OC1OCC(O)C(O)C1O InChI=1S/C74H114O39/c1-26-53(107-61-47(89)40(82)32(79)22-99-61)46(88)51(93)63(101-26)112-59-57(110-65-50(92)45(87)43(85)35(105-65)24-98-28(3)77)54(103-29(4)78)27(2)102-66(59)113-68(97)74-18-17-69(5,6)19-31(74)30-11-12-37-70(7)15-14-39(71(8,25-76)36(70)13-16-72(37,9)73(30,10)20-38(74)81)106-67-58(111-64-49(91)44(86)42(84)34(21-75)104-64)55(52(94)56(109-67)60(95)96)108-62-48(90)41(83)33(80)23-100-62/h11,25-27,31-59,61-67,75,79-94H,12-24H2,1-10H3,(H,95,96) HQXVDKYGUHXBNZ-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 0.24 ALOGPS logs -2.71 ALOGPS solubility 3.20e+00 g/l ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-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 1627.6736 ChemAxon mono_mass 1626.693723906 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(O)C1OC1OCC(O)C(O)C1O ChemAxon formula C74H114O39 ChemAxon inchi InChI=1S/C74H114O39/c1-26-53(107-61-47(89)40(82)32(79)22-99-61)46(88)51(93)63(101-26)112-59-57(110-65-50(92)45(87)43(85)35(105-65)24-98-28(3)77)54(103-29(4)78)27(2)102-66(59)113-68(97)74-18-17-69(5,6)19-31(74)30-11-12-37-70(7)15-14-39(71(8,25-76)36(70)13-16-72(37,9)73(30,10)20-38(74)81)106-67-58(111-64-49(91)44(86)42(84)34(21-75)104-64)55(52(94)56(109-67)60(95)96)108-62-48(90)41(83)33(80)23-100-62/h11,25-27,31-59,61-67,75,79-94H,12-24H2,1-10H3,(H,95,96) ChemAxon inchikey HQXVDKYGUHXBNZ-UHFFFAOYSA-N ChemAxon polar_surface_area 597.17 ChemAxon refractivity 366 ChemAxon polarizability 164.73 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 36 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 137670 Specdb::NmrOneD 137671 Specdb::NmrOneD 137672 Specdb::NmrOneD 137673 Specdb::NmrOneD 137674 Specdb::NmrOneD 137675 Specdb::NmrOneD 137676 Specdb::NmrOneD 137677 Specdb::NmrOneD 137678 Specdb::NmrOneD 137679 Specdb::NmrOneD 137680 Specdb::NmrOneD 137681 Specdb::NmrOneD 137682 Specdb::NmrOneD 137683 Specdb::NmrOneD 137684 Specdb::NmrOneD 137685 Specdb::NmrOneD 137686 Specdb::NmrOneD 137687 Specdb::NmrOneD 137688 Specdb::NmrOneD 137689 Specdb::MsMs 321139 Specdb::MsMs 321140 Specdb::MsMs 321141 Specdb::MsMs 368677 Specdb::MsMs 368678 Specdb::MsMs 368679 Specdb::MsMs 2472998 Specdb::MsMs 2472999 Specdb::MsMs 2473000 Specdb::MsMs 2488959 Specdb::MsMs 2488960 Specdb::MsMs 2488961 HMDB36948 #<Reference:0x000055ce321e0158>