1.0 2010-04-08 22:12:05 UTC 2018-05-29 01:22:45 UTC FDB015847 11-Dihydro-12-norneoquassin Isolated from Quassia amara (Surinam quassia) 11-Dihydro-12-norneoquassin C21H30O6 378.4593 378.204238692 11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-ene-3,15-dione 11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-ene-3,15-dione COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C34C)C2(C)C1=O InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-15,17-18,22,24H,7-8H2,1-5H3 ZXEXAUWPQPJYJZ-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. Quassinoids Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Cyclic alcohols and derivatives Cyclohexenones Hemiacetals Hydrocarbon derivatives Naphthalenes Naphthopyrans Organic oxides Oxacyclic compounds Oxanes Pyrans Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Cyclohexenone Hemiacetal Hydrocarbon derivative Ketone Naphthalene Naphthopyran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Pyran Quassinoid Secondary alcohol logp 1.50 ALOGPS logs -2.65 ALOGPS solubility 8.51e-01 g/l ALOGPS melting_point Mp 227-229° logp 1.68 ChemAxon pka_strongest_acidic 12.37 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-ene-3,15-dione ChemAxon average_mass 378.4593 ChemAxon mono_mass 378.204238692 ChemAxon smiles COC1=CC(C)C2CC3OC(O)CC4C(C)C(=O)C(O)C(C34C)C2(C)C1=O ChemAxon formula C21H30O6 ChemAxon inchi InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-15,17-18,22,24H,7-8H2,1-5H3 ChemAxon inchikey ZXEXAUWPQPJYJZ-UHFFFAOYSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 99.46 ChemAxon polarizability 40.25 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15543 Specdb::CMs 45103 Specdb::CMs 154853 Specdb::MsMs 81762 Specdb::MsMs 81763 Specdb::MsMs 81764 Specdb::MsMs 142950 Specdb::MsMs 142951 Specdb::MsMs 142952 Specdb::MsMs 2701222 Specdb::MsMs 2701223 Specdb::MsMs 2701224 Specdb::MsMs 3007355 Specdb::MsMs 3007356 Specdb::MsMs 3007357 HMDB36889 #<Reference:0x000055ce3288b750>