1.02010-04-08 22:11:26 UTC2018-05-29 01:14:12 UTCFDB014716Nigakihemiacetal BConstituent of Quassia amara (Surinam quassia)16-Hydroxy-2,12-dimethoxy-picrasa-2,12-diene-1,11-dioneNeoquassinNeoquassinePicrasa-2,12-diene-1, 11-dione, 16-hydroxy-2,12-dimethoxy-Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-Simalikahemiacetal AC22H30O6390.47390.20423869211-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-diene-3,16-dioneneoquassin76-77-7COC1=CC(C)C2CC3OC(O)CC4C(C)=C(OC)C(=O)C(C34C)C2(C)C1=OInChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3BDQNCUODBJZKIY-UHFFFAOYSA-N belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.QuassinoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsTerpene lactonesAliphatic heteropolycyclic compoundsCyclohexenonesHemiacetalsHydrocarbon derivativesNaphthalenesNaphthopyransOrganic oxidesOxacyclic compoundsOxanesPyransAliphatic heteropolycyclic compoundCarbonyl groupCyclohexenoneHemiacetalHydrocarbon derivativeKetoneNaphthaleneNaphthopyranOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePyranQuassinoidlogp2.22logs-3.40solubility1.55e-01 g/lmelting_pointMp 230.5-231°logp2.02pka_strongest_acidic12.45pka_strongest_basic-3.9iupac11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-diene-3,16-dioneaverage_mass390.47mono_mass390.204238692smilesCOC1=CC(C)C2CC3OC(O)CC4C(C)=C(OC)C(=O)C(C34C)C2(C)C1=OformulaC22H30O6inchiInChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3inchikeyBDQNCUODBJZKIY-UHFFFAOYSA-Npolar_surface_area82.06refractivity105.59polarizability41.79rotatable_bond_count2acceptor_count6donor_count1physiological_charge0formal_charge0Specdb::CMs16598Specdb::CMs44644Specdb::CMs154266Specdb::MsMs55371Specdb::MsMs55372Specdb::MsMs55373Specdb::MsMs110508Specdb::MsMs110509Specdb::MsMs110510Specdb::MsMs2412124Specdb::MsMs2412125Specdb::MsMs2412126Specdb::MsMs2550878Specdb::MsMs2550879Specdb::MsMs2550880HMDB35922#<Reference:0x000055567393bd58>bitter