1.0 2010-04-08 22:09:38 UTC 2018-05-28 22:27:34 UTC FDB011430 (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester Constituent of Codonopsis lanceolata (todok). (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-glucoside 28-[glucosyl-(1->3)-[xylosyl-(1->3)-xylosyl-(1->4)-rhamnosyl-(1->2)]-arabinosyl] ester (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-O-b-D-glucopyranoside 28-O-[b-D-glucopyranosyl-(1->3)-[b-D-xylopyranosyl-(1->3)-b-D-xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)]-a-L-arabinopyranosyl] ester C63H102O30 1339.466 1338.645591924 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 168324-01-4 CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C63H102O30/c1-24-47(89-52-46(80)48(28(67)22-83-52)90-51-42(76)36(70)27(66)21-82-51)41(75)45(79)53(85-24)92-50-49(91-55-44(78)40(74)38(72)31(20-65)87-55)29(68)23-84-56(50)93-57(81)63-16-15-58(2,3)17-26(63)25-9-10-33-60(6)13-12-35(88-54-43(77)39(73)37(71)30(19-64)86-54)59(4,5)32(60)11-14-61(33,7)62(25,8)18-34(63)69/h9,24,26-56,64-80H,10-23H2,1-8H3 VXYPUHHQOBARSV-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Fatty acyl glycosides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 0.27 ALOGPS logs -2.54 ALOGPS solubility 3.89e+00 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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 1339.466 ChemAxon mono_mass 1338.645591924 ChemAxon smiles CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O ChemAxon formula C63H102O30 ChemAxon inchi InChI=1S/C63H102O30/c1-24-47(89-52-46(80)48(28(67)22-83-52)90-51-42(76)36(70)27(66)21-82-51)41(75)45(79)53(85-24)92-50-49(91-55-44(78)40(74)38(72)31(20-65)87-55)29(68)23-84-56(50)93-57(81)63-16-15-58(2,3)17-26(63)25-9-10-33-60(6)13-12-35(88-54-43(77)39(73)37(71)30(19-64)86-54)59(4,5)32(60)11-14-61(33,7)62(25,8)18-34(63)69/h9,24,26-56,64-80H,10-23H2,1-8H3 ChemAxon inchikey VXYPUHHQOBARSV-UHFFFAOYSA-N ChemAxon polar_surface_area 471.74 ChemAxon refractivity 310.21 ChemAxon polarizability 138.58 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 29 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB33396 #<Reference:0x0000558b6372a058>