1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:37 UTC FDB014178 (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester Constituent of Pithecellobium dulce (manila tamarind). (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester is found in fruits. (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-O-[b-D-glucopyranosyl-(1->2)-a-L-arabinopyranoside] 28-O-[a-L-rhamnopyranosyl-(1->4)-b-D-glucopyranosyl-(1->4)-b-D-glucopyranosyl] ester C59H96O27 1237.3773 1236.613897866 5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-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 5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-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 214219-70-2 CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)OC3CO)OC2CO)C(O)C(O)C1O InChI=1S/C59H96O27/c1-23-34(65)37(68)41(72)48(78-23)83-45-28(20-61)80-50(43(74)39(45)70)84-46-29(21-62)81-51(44(75)40(46)71)86-53(76)59-16-15-54(2,3)17-25(59)24-9-10-31-56(6)13-12-33(55(4,5)30(56)11-14-57(31,7)58(24,8)18-32(59)64)82-52-47(35(66)26(63)22-77-52)85-49-42(73)38(69)36(67)27(19-60)79-49/h9,23,25-52,60-75H,10-22H2,1-8H3 ISIYNDLTTHPMEA-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 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 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 0.34 ALOGPS logs -2.77 ALOGPS solubility 2.10e+00 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 11.67 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-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 1237.3773 ChemAxon mono_mass 1236.613897866 ChemAxon smiles CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)OC3CO)OC2CO)C(O)C(O)C1O ChemAxon formula C59H96O27 ChemAxon inchi InChI=1S/C59H96O27/c1-23-34(65)37(68)41(72)48(78-23)83-45-28(20-61)80-50(43(74)39(45)70)84-46-29(21-62)81-51(44(75)40(46)71)86-53(76)59-16-15-54(2,3)17-25(59)24-9-10-31-56(6)13-12-33(55(4,5)30(56)11-14-57(31,7)58(24,8)18-32(59)64)82-52-47(35(66)26(63)22-77-52)85-49-42(73)38(69)36(67)27(19-60)79-49/h9,23,25-52,60-75H,10-22H2,1-8H3 ChemAxon inchikey ISIYNDLTTHPMEA-UHFFFAOYSA-N ChemAxon polar_surface_area 433.05 ChemAxon refractivity 289.72 ChemAxon polarizability 130.15 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 26 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131898 Specdb::NmrOneD 131899 Specdb::NmrOneD 131900 Specdb::NmrOneD 131901 Specdb::NmrOneD 131902 Specdb::NmrOneD 131903 Specdb::NmrOneD 131904 Specdb::NmrOneD 131905 Specdb::NmrOneD 131906 Specdb::NmrOneD 131907 Specdb::NmrOneD 131908 Specdb::NmrOneD 131909 Specdb::NmrOneD 131910 Specdb::NmrOneD 131911 Specdb::NmrOneD 131912 Specdb::NmrOneD 131913 Specdb::NmrOneD 131914 Specdb::NmrOneD 131915 Specdb::NmrOneD 131916 Specdb::NmrOneD 131917 Specdb::MsMs 96531 Specdb::MsMs 96532 Specdb::MsMs 96533 Specdb::MsMs 161028 Specdb::MsMs 161029 Specdb::MsMs 161030 Specdb::MsMs 3042259 Specdb::MsMs 3042260 Specdb::MsMs 3042261 Specdb::MsMs 3098686 Specdb::MsMs 3098687 Specdb::MsMs 3098688 HMDB35492 #<Reference:0x00007f08dc098dc8> Fruits Unknown generic