1.0 2010-04-08 22:14:11 UTC 2019-11-26 03:17:12 UTC FDB019182 Cynarasaponin F Constituent of Cynara cardunculus (cardoon). Cynarasaponin F is found in herbs and spices and green vegetables. Cynarasaponin F C41H64O14 780.9385 780.429606756 6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 117804-12-3 CC1C(O)CC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C41H64O14/c1-18-19(2)26-20-8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,7)39(20,6)14-15-41(26,36(50)51)16-21(18)42)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h8,18-19,21-32,34-35,42-47H,9-17H2,1-7H3,(H,48,49)(H,50,51) VCNMKNJFULJAPB-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 Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Triterpene saponin Triterpenoid logp 2.54 ALOGPS logs -3.97 ALOGPS solubility 8.46e-02 g/l ALOGPS logp 2.68 ChemAxon pka_strongest_acidic 3.44 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 780.9385 ChemAxon mono_mass 780.429606756 ChemAxon smiles CC1C(O)CC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O ChemAxon formula C41H64O14 ChemAxon inchi InChI=1S/C41H64O14/c1-18-19(2)26-20-8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,7)39(20,6)14-15-41(26,36(50)51)16-21(18)42)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h8,18-19,21-32,34-35,42-47H,9-17H2,1-7H3,(H,48,49)(H,50,51) ChemAxon inchikey VCNMKNJFULJAPB-UHFFFAOYSA-N ChemAxon polar_surface_area 232.9 ChemAxon refractivity 194.02 ChemAxon polarizability 85.2 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 784999 Specdb::CMs 785000 Specdb::CMs 785001 Specdb::CMs 785002 Specdb::CMs 785003 Specdb::CMs 785004 Specdb::CMs 785005 Specdb::CMs 785006 Specdb::CMs 785007 Specdb::CMs 785008 Specdb::CMs 785009 Specdb::CMs 785010 Specdb::CMs 785011 Specdb::CMs 785012 Specdb::CMs 785013 Specdb::CMs 785014 Specdb::MsMs 104973 Specdb::MsMs 104974 Specdb::MsMs 104975 Specdb::MsMs 171363 Specdb::MsMs 171364 Specdb::MsMs 171365 Specdb::MsMs 2802058 Specdb::MsMs 2802059 Specdb::MsMs 2802060 Specdb::MsMs 2879855 Specdb::MsMs 2879856 Specdb::MsMs 2879857 HMDB39561 #<Reference:0x000055ce316e6158> Green vegetables Unknown generic Herbs and Spices Unknown generic