1.0 2010-04-08 22:15:34 UTC 2019-11-26 03:20:07 UTC FDB021255 Balagyptin Constituent of Balanites aegyptiaca (soapberry tree fruits). Balagyptin is found in fruits. Balagyptin C39H64O16 788.9159 788.419436 2-[(3,4-dihydroxy-6-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol 2-[(3,4-dihydroxy-6-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol 172046-43-4 CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3 DHEBGTQGALZORI-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 16-hydroxysteroids Acetals Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Pregnane steroids Secondary alcohols 16-hydroxysteroid 20-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Delta-5-steroid Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pregnane-skeleton Secondary alcohol Steroidal glycoside logp -0.72 ALOGPS logs -2.79 ALOGPS solubility 1.29e+00 g/l ALOGPS melting_point Mp 231-233° logp -1.2 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(3,4-dihydroxy-6-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 788.9159 ChemAxon mono_mass 788.419436 ChemAxon smiles CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O ChemAxon formula C39H64O16 ChemAxon inchi InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3 ChemAxon inchikey DHEBGTQGALZORI-UHFFFAOYSA-N ChemAxon polar_surface_area 257.68 ChemAxon refractivity 190.51 ChemAxon polarizability 84.44 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 322018 Specdb::MsMs 322019 Specdb::MsMs 322020 Specdb::MsMs 369805 Specdb::MsMs 369806 Specdb::MsMs 369807 Specdb::MsMs 2679744 Specdb::MsMs 2679745 Specdb::MsMs 2679746 Specdb::MsMs 3026421 Specdb::MsMs 3026422 Specdb::MsMs 3026423 Specdb::CMs 787012 Specdb::CMs 787013 Specdb::CMs 787014 Specdb::CMs 787015 Specdb::CMs 787016 Specdb::CMs 787017 Specdb::CMs 787018 Specdb::CMs 787019 Specdb::CMs 787020 Specdb::CMs 787021 Specdb::NmrOneD 46242 Specdb::NmrOneD 46243 Specdb::NmrOneD 46244 Specdb::NmrOneD 46245 Specdb::NmrOneD 46246 Specdb::NmrOneD 46247 Specdb::NmrOneD 46248 Specdb::NmrOneD 46249 Specdb::NmrOneD 46250 Specdb::NmrOneD 46251 Specdb::NmrOneD 46252 Specdb::NmrOneD 46253 Specdb::NmrOneD 46254 Specdb::NmrOneD 46255 Specdb::NmrOneD 46256 Specdb::NmrOneD 46257 Specdb::NmrOneD 46258 Specdb::NmrOneD 46259 Specdb::NmrOneD 46260 Specdb::NmrOneD 46261 HMDB41332 #<Reference:0x000055ce3341a9b8> Fruits Unknown generic