1.0 2010-04-08 22:05:48 UTC 2025-11-18 22:52:25 UTC FDB003424 Pitheduloside A Constituent of Pithecellobium dulce (manila tamarind). Pitheduloside A is found in fruits. Pitheduloside A C41H66O13 766.9549 766.450342198 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}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-carboxylic acid 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 78285-89-9 CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50) YOFVOAYCIARLQE-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 acids Cyclic alcohols and derivatives Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Triterpene saponin Triterpenoid logp 3.05 ALOGPS logs -4.01 ALOGPS solubility 7.54e-02 g/l ALOGPS melting_point Mp 216-218° logp 2.45 ChemAxon pka_strongest_acidic 4.61 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}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-carboxylic acid ChemAxon average_mass 766.9549 ChemAxon mono_mass 766.450342198 ChemAxon smiles CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O ChemAxon formula C41H66O13 ChemAxon inchi InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50) ChemAxon inchikey YOFVOAYCIARLQE-UHFFFAOYSA-N ChemAxon polar_surface_area 215.83 ChemAxon refractivity 194 ChemAxon polarizability 84.49 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 43098 Specdb::MsMs 43099 Specdb::MsMs 43100 Specdb::MsMs 173598 Specdb::MsMs 173599 Specdb::MsMs 173600 Specdb::MsMs 2718351 Specdb::MsMs 2718352 Specdb::MsMs 2718353 Specdb::MsMs 2964432 Specdb::MsMs 2964433 Specdb::MsMs 2964434 Specdb::CMs 782175 Specdb::CMs 782176 Specdb::CMs 782177 Specdb::CMs 782178 Specdb::CMs 782179 Specdb::CMs 782180 Specdb::CMs 782181 Specdb::CMs 782182 Specdb::CMs 782183 Specdb::CMs 782184 Specdb::CMs 782185 Specdb::CMs 782186 Specdb::CMs 782187 Specdb::CMs 782188 Specdb::CMs 782189 Specdb::CMs 782190 HMDB31357 #<Reference:0x000055ce32023518> Fruits Unknown generic