1.0 2010-04-08 22:11:42 UTC 2019-11-26 03:11:15 UTC FDB015185 Assamsaponin E Constituent of Camellia sinensis variety assamica (Assam tea). Assamsaponin E is found in tea. Assamsaponin E C59H92O26 1217.3462 1216.587683116 6-({8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-({8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 259748-74-8 C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2CC1(C)C InChI=1S/C59H92O26/c1-11-24(2)49(75)85-47-46(72)59(23-78-25(3)61)27(18-54(47,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)64)80-53-45(84-51-40(70)38(68)37(67)30(20-60)79-51)42(41(71)43(82-53)48(73)74)81-52-44(36(66)29(63)22-77-52)83-50-39(69)35(65)28(62)21-76-50/h11-12,27-47,50-53,60,62-72H,13-23H2,1-10H3,(H,73,74)/b24-11- WAICKBYMIHVFCN-MYKKPKGFSA-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 Enoate esters Fatty acid esters Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Enoate ester Fatty acid ester Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 1.28 ALOGPS logs -3.31 ALOGPS solubility 5.98e-01 g/l ALOGPS melting_point Mp 189.4-190.4° logp -0.11 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-({8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1217.3462 ChemAxon mono_mass 1216.587683116 ChemAxon smiles C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2CC1(C)C ChemAxon formula C59H92O26 ChemAxon inchi InChI=1S/C59H92O26/c1-11-24(2)49(75)85-47-46(72)59(23-78-25(3)61)27(18-54(47,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)64)80-53-45(84-51-40(70)38(68)37(67)30(20-60)79-51)42(41(71)43(82-53)48(73)74)81-52-44(36(66)29(63)22-77-52)83-50-39(69)35(65)28(62)21-76-50/h11-12,27-47,50-53,60,62-72H,13-23H2,1-10H3,(H,73,74)/b24-11- ChemAxon inchikey WAICKBYMIHVFCN-MYKKPKGFSA-N ChemAxon polar_surface_area 406.5 ChemAxon refractivity 288.5 ChemAxon polarizability 127.42 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 24 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89319 Specdb::MsMs 89320 Specdb::MsMs 89321 Specdb::MsMs 152223 Specdb::MsMs 152224 Specdb::MsMs 152225 Specdb::MsMs 2662624 Specdb::MsMs 2662625 Specdb::MsMs 2662626 Specdb::MsMs 3015819 Specdb::MsMs 3015820 Specdb::MsMs 3015821 Specdb::NmrOneD 135218 Specdb::NmrOneD 135219 Specdb::NmrOneD 135220 Specdb::NmrOneD 135221 Specdb::NmrOneD 135222 Specdb::NmrOneD 135223 Specdb::NmrOneD 135224 Specdb::NmrOneD 135225 Specdb::NmrOneD 135226 Specdb::NmrOneD 135227 Specdb::NmrOneD 135228 Specdb::NmrOneD 135229 Specdb::NmrOneD 135230 Specdb::NmrOneD 135231 Specdb::NmrOneD 135232 Specdb::NmrOneD 135233 Specdb::NmrOneD 135234 Specdb::NmrOneD 135235 Specdb::NmrOneD 135236 Specdb::NmrOneD 135237 HMDB36316 #<Reference:0x000055ce328a3e90> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442