1.0 2010-04-08 22:14:09 UTC 2019-11-26 03:17:08 UTC FDB019130 Phaseoluside A Isolated from the seeds of French bean (Phaseolus vulgaris). Phaseoluside A is found in pulses, yellow wax bean, and green bean. Phaseoluside A C48H80O18 945.138 944.534465756 2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 137231-80-2 CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3 ZKTQSWBSOLFYDL-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 Cyclic alcohols and derivatives Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 1.34 ALOGPS logs -3.24 ALOGPS solubility 5.42e-01 g/l ALOGPS melting_point Mp 245-248° dec. logp -0.42 ChemAxon pka_strongest_acidic 11.78 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 945.138 ChemAxon mono_mass 944.534465756 ChemAxon smiles CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1 ChemAxon formula C48H80O18 ChemAxon inchi InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3 ChemAxon inchikey ZKTQSWBSOLFYDL-UHFFFAOYSA-N ChemAxon polar_surface_area 298.14 ChemAxon refractivity 232.44 ChemAxon polarizability 103.88 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 18 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80793 Specdb::MsMs 80794 Specdb::MsMs 80795 Specdb::MsMs 141753 Specdb::MsMs 141754 Specdb::MsMs 141755 Specdb::MsMs 2351401 Specdb::MsMs 2351402 Specdb::MsMs 2351403 Specdb::MsMs 2584343 Specdb::MsMs 2584344 Specdb::MsMs 2584345 Specdb::NmrOneD 33682 Specdb::NmrOneD 33683 Specdb::NmrOneD 33684 Specdb::NmrOneD 33685 Specdb::NmrOneD 33686 Specdb::NmrOneD 33687 Specdb::NmrOneD 33688 Specdb::NmrOneD 33689 Specdb::NmrOneD 33690 Specdb::NmrOneD 33691 Specdb::NmrOneD 33692 Specdb::NmrOneD 33693 Specdb::NmrOneD 33694 Specdb::NmrOneD 33695 Specdb::NmrOneD 33696 Specdb::NmrOneD 33697 Specdb::NmrOneD 33698 Specdb::NmrOneD 33699 Specdb::NmrOneD 33700 Specdb::NmrOneD 33701 HMDB39519 #<Reference:0x000055ce32d86160> Green bean Type 1 specific Phaseolus vulgaris 3885 Pulses Unknown generic Yellow wax bean Type 1 specific Phaseolus vulgaris 3885