1.0 2010-04-08 22:13:59 UTC 2018-05-29 01:39:08 UTC FDB018860 Uralsaponin B Constituent of Glycyrrhiza uralensis (Chinese licorice) Minamestane Uralsaponin B C42H62O16 822.9321 822.403785936 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxyoxane-2-carboxylic acid 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,5-dihydroxyoxane-2-carboxylic acid 105038-43-5 CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O)C(O)=O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) KEIFOIQHFNUSQE-UHFFFAOYSA-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 Carboxylic acids Cyclohexenones Disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclohexenone Disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Ketone O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.81 ALOGPS logs -4.19 ALOGPS solubility 5.37e-02 g/l ALOGPS logp 3.13 ChemAxon pka_strongest_acidic 2.84 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 822.9321 ChemAxon mono_mass 822.403785936 ChemAxon smiles CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O)C(O)=O ChemAxon formula C42H62O16 ChemAxon inchi InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) ChemAxon inchikey KEIFOIQHFNUSQE-UHFFFAOYSA-N ChemAxon polar_surface_area 267.04 ChemAxon refractivity 198.83 ChemAxon polarizability 86.71 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 791336 Specdb::CMs 791337 Specdb::CMs 791338 Specdb::CMs 791339 Specdb::CMs 791340 Specdb::CMs 791341 Specdb::CMs 791342 Specdb::CMs 791343 Specdb::CMs 791344 Specdb::MsMs 103425 Specdb::MsMs 103426 Specdb::MsMs 103427 Specdb::MsMs 169473 Specdb::MsMs 169474 Specdb::MsMs 169475 Specdb::MsMs 2812220 Specdb::MsMs 2812221 Specdb::MsMs 2812222 Specdb::MsMs 2896791 Specdb::MsMs 2896792 Specdb::MsMs 2896793 HMDB39310 #<Reference:0x000055ce320b6f48>