1.0 2010-04-08 22:08:12 UTC 2025-11-18 23:12:36 UTC FDB008683 Pitheduloside K Constituent of Pithecellobium dulce (manila tamarind). Pitheduloside K is found in fruits. Pitheduloside K C52H84O22 1061.2102 1060.545424372 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-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-carboxylic acid 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-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-carboxylic acid 200127-83-9 CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66) AZFFBGWLLZUTDW-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 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 Carboxylic acid derivative 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 0.80 ALOGPS logs -3.03 ALOGPS solubility 9.87e-01 g/l ALOGPS melting_point Mp 200-202° logp -0.46 ChemAxon pka_strongest_acidic 4.61 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-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-carboxylic acid ChemAxon average_mass 1061.2102 ChemAxon mono_mass 1060.545424372 ChemAxon smiles CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O ChemAxon formula C52H84O22 ChemAxon inchi InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66) ChemAxon inchikey AZFFBGWLLZUTDW-UHFFFAOYSA-N ChemAxon polar_surface_area 353.9 ChemAxon refractivity 252.87 ChemAxon polarizability 111.89 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 166249 Specdb::NmrOneD 166250 Specdb::NmrOneD 166251 Specdb::NmrOneD 166252 Specdb::NmrOneD 166253 Specdb::NmrOneD 166254 Specdb::NmrOneD 166255 Specdb::NmrOneD 166256 Specdb::NmrOneD 166257 Specdb::NmrOneD 166258 Specdb::NmrOneD 166259 Specdb::NmrOneD 166260 Specdb::NmrOneD 166261 Specdb::NmrOneD 166262 Specdb::NmrOneD 166263 Specdb::NmrOneD 166264 Specdb::NmrOneD 166265 Specdb::NmrOneD 166266 Specdb::NmrOneD 166267 Specdb::NmrOneD 166268 Specdb::MsMs 10352 Specdb::MsMs 10353 Specdb::MsMs 10354 Specdb::MsMs 17024 Specdb::MsMs 17025 Specdb::MsMs 17026 Specdb::MsMs 2832777 Specdb::MsMs 2832778 Specdb::MsMs 2832779 Specdb::MsMs 2848901 Specdb::MsMs 2848902 Specdb::MsMs 2848903 HMDB31990 #<Reference:0x000055ce3196d610> Fruits Unknown generic