1.0 2010-04-08 22:10:29 UTC 2025-11-18 23:40:44 UTC FDB013025 Quillajasaponin Constituent of Quillaja bark (Quillaja saponaria) Quillajasaponin C30H46O5 486.693 486.334524581 9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid quillaic acid CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35) MQUFAARYGOUYEV-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds Aldehydes Beta hydroxy acids and derivatives Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroids and steroid derivatives Alcohol Aldehyde Aliphatic homopolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Triterpenoid logp 4.84 ALOGPS logs -5.18 ALOGPS solubility 3.23e-03 g/l ALOGPS melting_point Mp 292-294° dec. logp 4.4 ChemAxon pka_strongest_acidic 4.61 ChemAxon pka_strongest_basic -3 ChemAxon iupac 9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 486.693 ChemAxon mono_mass 486.334524581 ChemAxon smiles CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O ChemAxon formula C30H46O5 ChemAxon inchi InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35) ChemAxon inchikey MQUFAARYGOUYEV-UHFFFAOYSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 135.93 ChemAxon polarizability 55.94 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103857 Specdb::MsMs 103858 Specdb::MsMs 103859 Specdb::MsMs 170007 Specdb::MsMs 170008 Specdb::MsMs 170009 Specdb::MsMs 3605488 Specdb::MsMs 3605489 Specdb::MsMs 3605490 Specdb::MsMs 3605491 Specdb::MsMs 3605492 Specdb::MsMs 3605493