1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:26 UTC FDB014028 Pithecelloside Constituent of Pithecellobium dulce (manila tamarino). Pithecelloside is found in fruits. Pithecelloside C56H88O20 1081.2859 1080.586895256 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-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-carboxylic acid 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 248259-55-4 C\C(=C/CCC(C)(O)C=C)C(=O)OC1CC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2CC1(C)C)C(O)=O InChI=1S/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+ YUSORMABKYDIFX-UVHMKAGCSA-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 Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Fatty acyl glycosides Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Tertiary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Tertiary alcohol Triterpene saponin Triterpenoid logp 2.44 ALOGPS logs -4.66 ALOGPS solubility 2.37e-02 g/l ALOGPS logp 2.82 ChemAxon pka_strongest_acidic 4.43 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-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-carboxylic acid ChemAxon average_mass 1081.2859 ChemAxon mono_mass 1080.586895256 ChemAxon smiles C\C(=C/CCC(C)(O)C=C)C(=O)OC1CC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2CC1(C)C)C(O)=O ChemAxon formula C56H88O20 ChemAxon inchi InChI=1S/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+ ChemAxon inchikey YUSORMABKYDIFX-UVHMKAGCSA-N ChemAxon polar_surface_area 321.28 ChemAxon refractivity 270.4 ChemAxon polarizability 118.33 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97638 Specdb::MsMs 97639 Specdb::MsMs 97640 Specdb::MsMs 162396 Specdb::MsMs 162397 Specdb::MsMs 162398 Specdb::MsMs 2442919 Specdb::MsMs 2442920 Specdb::MsMs 2442921 Specdb::MsMs 2519442 Specdb::MsMs 2519443 Specdb::MsMs 2519444 HMDB35356 #<Reference:0x000055ce328ffe20> Fruits Unknown generic