1.0 2010-04-08 22:14:01 UTC 2019-11-26 03:16:52 UTC FDB018908 Azukisaponin III Isolated from seeds of Vigna angularis (azuki bean). Azukisaponin III is found in pulses and adzuki bean. Azukisaponin III C42H66O15 810.975 810.440171425 6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 82801-38-5 CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53) FXYSHYMHTAACSV-UHFFFAOYSA-N belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Meta,meta-bridged biphenyls Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Cyclic diarylheptanoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Disaccharide Ether Glycosyl compound Hydrocarbon derivative Meta,meta-bridged biphenyl O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp 2.24 ALOGPS logs -3.95 ALOGPS solubility 9.20e-02 g/l ALOGPS melting_point Mp 218-221° logp 2.09 ChemAxon pka_strongest_acidic 3.34 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 810.975 ChemAxon mono_mass 810.440171425 ChemAxon smiles CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O ChemAxon formula C42H66O15 ChemAxon inchi InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53) ChemAxon inchikey FXYSHYMHTAACSV-UHFFFAOYSA-N ChemAxon polar_surface_area 253.13 ChemAxon refractivity 200.09 ChemAxon polarizability 86.66 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 790185 Specdb::CMs 790186 Specdb::CMs 790187 Specdb::CMs 790188 Specdb::CMs 790189 Specdb::CMs 790190 Specdb::CMs 790191 Specdb::CMs 790192 Specdb::CMs 790193 Specdb::MsMs 10556 Specdb::MsMs 10557 Specdb::MsMs 10558 Specdb::MsMs 17228 Specdb::MsMs 17229 Specdb::MsMs 17230 Specdb::MsMs 2297006 Specdb::MsMs 2297007 Specdb::MsMs 2297008 Specdb::MsMs 2642640 Specdb::MsMs 2642641 Specdb::MsMs 2642642 HMDB39352 #<Reference:0x000055ce316c68d0> Adzuki bean Type 1 specific Vigna angularis 3914 Pulses Unknown generic