1.0 2010-04-08 22:09:38 UTC 2019-11-26 03:04:56 UTC FDB011436 Yayoisaponin B Constituent of mutant of Allium ampeloprasum (great-head garlic). Yayoisaponin B is found in onion-family vegetables. Yayoisaponin B C56H90O29 1227.2964 1226.556776918 16'-({5-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-one 16'-({5-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-one 218934-74-8 CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(=O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C56H90O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-25,27-53,57-61,63-73H,5-18H2,1-4H3 JPQIKXKRKWQQOU-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 6-hydroxysteroids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 2-oxosteroid 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -1.16 ALOGPS logs -1.87 ALOGPS solubility 1.67e+01 g/l ALOGPS logp -4.9 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 16'-({5-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-one ChemAxon average_mass 1227.2964 ChemAxon mono_mass 1226.556776918 ChemAxon smiles CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(=O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C56H90O29 ChemAxon inchi InChI=1S/C56H90O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-25,27-53,57-61,63-73H,5-18H2,1-4H3 ChemAxon inchikey JPQIKXKRKWQQOU-UHFFFAOYSA-N ChemAxon polar_surface_area 451.51 ChemAxon refractivity 277.58 ChemAxon polarizability 126.29 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 29 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 119718 Specdb::NmrOneD 119719 Specdb::NmrOneD 119720 Specdb::NmrOneD 119721 Specdb::NmrOneD 119722 Specdb::NmrOneD 119723 Specdb::NmrOneD 119724 Specdb::NmrOneD 119725 Specdb::NmrOneD 119726 Specdb::NmrOneD 119727 Specdb::NmrOneD 119728 Specdb::NmrOneD 119729 Specdb::NmrOneD 119730 Specdb::NmrOneD 119731 Specdb::NmrOneD 119732 Specdb::NmrOneD 119733 Specdb::NmrOneD 119734 Specdb::NmrOneD 119735 Specdb::NmrOneD 119736 Specdb::NmrOneD 119737 Specdb::MsMs 84894 Specdb::MsMs 84895 Specdb::MsMs 84896 Specdb::MsMs 146865 Specdb::MsMs 146866 Specdb::MsMs 146867 Specdb::MsMs 2473754 Specdb::MsMs 2473755 Specdb::MsMs 2473756 Specdb::MsMs 2489457 Specdb::MsMs 2489458 Specdb::MsMs 2489459 HMDB33402 #<Reference:0x000055ce32b49488> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875