1.0 2010-04-08 22:15:13 UTC 2019-11-26 03:19:20 UTC FDB020714 Theasaponin B1 Constituent of Camellia sinensis variety sinensis (tea). Theasaponin B1 is found in tea. Theasaponin B1 C65H94O27 1307.4257 1306.598247802 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-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-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-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 160539-68-4 CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ DTIRRQKBWVMPSW-OBGWFSINSA-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 Aromatic heteropolycyclic compounds 16-oxosteroids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cinnamic acid esters 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 Styrenes Tetracarboxylic acids and derivatives Triterpenoids 1-o-glucuronide 16-oxosteroid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocyclic benzene moiety O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Pyran Secondary alcohol Steroid Styrene Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.07 ALOGPS logs -4.02 ALOGPS solubility 1.25e-01 g/l ALOGPS logp 1.16 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-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 1307.4257 ChemAxon mono_mass 1306.598247802 ChemAxon smiles CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO ChemAxon formula C65H94O27 ChemAxon inchi InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ ChemAxon inchikey DTIRRQKBWVMPSW-OBGWFSINSA-N ChemAxon polar_surface_area 412.57 ChemAxon refractivity 313.39 ChemAxon polarizability 135.62 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 24 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 901891 Specdb::MsMs 901892 Specdb::MsMs 901893 Specdb::MsMs 946978 Specdb::MsMs 946979 Specdb::MsMs 946980 Specdb::MsMs 2290773 Specdb::MsMs 2290774 Specdb::MsMs 2290775 Specdb::MsMs 2644824 Specdb::MsMs 2644825 Specdb::MsMs 2644826 HMDB40881 #<Reference:0x000055ce3362e420> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442