1.0 2010-04-08 22:06:20 UTC 2019-11-26 03:00:09 UTC FDB004648 Capsicoside E Saponin isolated from the seeds of C. annuum L. variety acuminatum. Capsicoside E is found in many foods, some of which are yellow bell pepper, pepper (c. annuum), orange bell pepper, and green bell pepper. 26-O-beta-d-glucopyranosyl-22-O-methyl-5alpha-furost-25(27)-en-2alpha,3beta,22ksi,26-tetraol-3-O-beta-d-glucopyranosyl(1->3)-beta-d-glucopyranosyl(1->2)-[beta-d-glucopyranosyl(1->3)]-beta-d-glucopyranosyl(1->4)-beta-d-galactopyranoside C64H106O35 1435.5054 1434.651465162 (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 446290-90-0 [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2 InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1 PRHKAXKZWQKOLN-FFYBEAOXSA-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 Alkyl glycosides Cyclic alcohols and derivatives Diterpene glycosides Diterpenoids Furostanes and derivatives Hydrocarbon derivatives Hydroxysteroids Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp -1.58 ALOGPS logs -1.84 ALOGPS solubility 2.09e+01 g/l ALOGPS logp -7.2 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1435.5054 ChemAxon mono_mass 1434.651465162 ChemAxon smiles [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2 ChemAxon formula C64H106O35 ChemAxon inchi InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1 ChemAxon inchikey PRHKAXKZWQKOLN-FFYBEAOXSA-N ChemAxon polar_surface_area 554.05 ChemAxon refractivity 323.22 ChemAxon polarizability 149.12 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 35 ChemAxon donor_count 21 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 163889 Specdb::NmrOneD 163890 Specdb::NmrOneD 163891 Specdb::NmrOneD 163892 Specdb::NmrOneD 163893 Specdb::NmrOneD 163894 Specdb::NmrOneD 163895 Specdb::NmrOneD 163896 Specdb::NmrOneD 163897 Specdb::NmrOneD 163898 Specdb::NmrOneD 163899 Specdb::NmrOneD 163900 Specdb::NmrOneD 163901 Specdb::NmrOneD 163902 Specdb::NmrOneD 163903 Specdb::NmrOneD 163904 Specdb::NmrOneD 163905 Specdb::NmrOneD 163906 Specdb::NmrOneD 163907 Specdb::NmrOneD 163908 Specdb::MsMs 109602 Specdb::MsMs 109603 Specdb::MsMs 109604 Specdb::MsMs 177069 Specdb::MsMs 177070 Specdb::MsMs 177071 Specdb::MsMs 2798654 Specdb::MsMs 2798655 Specdb::MsMs 2798656 Specdb::MsMs 2883332 Specdb::MsMs 2883333 Specdb::MsMs 2883334 HMDB31443 #<Reference:0x000055ce32e179f8> #<Reference:0x000055ce32e17840> Green bell pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Yellow bell pepper Type 1 specific Capsicum annuum 4072