1.0 2010-04-08 22:11:39 UTC 2019-11-26 03:11:11 UTC FDB015101 Schidigerasaponin F1 Constituent of Yucca schidigera (Mojave yucca). Schidigerasaponin F1 is found in fruits. Schidigerasaponin F1 C44H72O18 889.0317 888.4718655 2-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 266998-42-9 CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3 CZBXLGUXHJJJMB-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 Cyclic alcohols and derivatives Hydrocarbon derivatives Hydroxysteroids Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -0.50 ALOGPS logs -2.99 ALOGPS solubility 9.19e-01 g/l ALOGPS logp -0.42 ChemAxon pka_strongest_acidic 11.89 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 2-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 889.0317 ChemAxon mono_mass 888.4718655 ChemAxon smiles CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C44H72O18 ChemAxon inchi InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3 ChemAxon inchikey CZBXLGUXHJJJMB-UHFFFAOYSA-N ChemAxon polar_surface_area 276.14 ChemAxon refractivity 212.05 ChemAxon polarizability 95.89 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50550 Specdb::MsMs 50551 Specdb::MsMs 50552 Specdb::MsMs 132507 Specdb::MsMs 132508 Specdb::MsMs 132509 Specdb::MsMs 2742475 Specdb::MsMs 2742476 Specdb::MsMs 2742477 Specdb::MsMs 2939750 Specdb::MsMs 2939751 Specdb::MsMs 2939752 Specdb::NmrOneD 134598 Specdb::NmrOneD 134599 Specdb::NmrOneD 134600 Specdb::NmrOneD 134601 Specdb::NmrOneD 134602 Specdb::NmrOneD 134603 Specdb::NmrOneD 134604 Specdb::NmrOneD 134605 Specdb::NmrOneD 134606 Specdb::NmrOneD 134607 Specdb::NmrOneD 134608 Specdb::NmrOneD 134609 Specdb::NmrOneD 134610 Specdb::NmrOneD 134611 Specdb::NmrOneD 134612 Specdb::NmrOneD 134613 Specdb::NmrOneD 134614 Specdb::NmrOneD 134615 Specdb::NmrOneD 134616 Specdb::NmrOneD 134617 HMDB36243 #<Reference:0x000055ce32184128> Fruits Unknown generic