1.0 2010-04-08 22:07:34 UTC 2025-11-18 23:04:44 UTC FDB007365 Neotigonenin Neotigonenin, also known as sarsasopogenin, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Neotigonenin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Neotigonenin can be found in fenugreek, which makes neotigonenin a potential biomarker for the consumption of this food product. C27H44O3 416.646 416.329045277 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3 GMBQZIIUCVWOCD-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 heteropolycyclic compounds 3-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketals Oxacyclic compounds Oxanes Secondary alcohols Spirostanes and derivatives Tetrahydrofurans 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Ketal Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Spirostane skeleton Steroid Tetrahydrofuran Triterpenoid a small molecule logp 4.52 ALOGPS logs -7.10 ALOGPS solubility 3.28e-05 g/l ALOGPS logp 5.33 ChemAxon pka_strongest_acidic 18.3 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol ChemAxon average_mass 416.646 ChemAxon mono_mass 416.329045277 ChemAxon smiles CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C27H44O3 ChemAxon inchi InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3 ChemAxon inchikey GMBQZIIUCVWOCD-UHFFFAOYSA-N ChemAxon polar_surface_area 38.69 ChemAxon refractivity 119.42 ChemAxon polarizability 50.98 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1841 Specdb::CMs 91351 Specdb::CMs 122911 Specdb::CMs 124132 Specdb::CMs 125763 Specdb::CMs 126445 Specdb::MsMs 48684 Specdb::MsMs 48685 Specdb::MsMs 48686 Specdb::MsMs 112311 Specdb::MsMs 112312 Specdb::MsMs 112313 Specdb::MsMs 3432054 Specdb::MsMs 3432055 Specdb::MsMs 3432056 Specdb::MsMs 3432057 Specdb::MsMs 3432058 Specdb::MsMs 3432059 Fenugreek Type 1 specific Trigonella foenum-graecum 78534