1.0 2010-04-08 22:14:20 UTC 2018-05-29 01:41:55 UTC FDB019421 11a-Hydroxy-16a-methylneoquassin 11-glucoside Constituent of Quassia amara (Surinam quassia) 11-a-O-b-D-Glucopyranosyl-16a-O-methylneoquassin 11a-Hydroxy-16a-methylneoquassin 11-glucoside 11a-Hydroxy-16a-methylneoquassin 11-O-b-D-glucopyranoside C29H44O11 568.6531 568.28836225 4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one 4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one COC1CC2C(C)=C(OC)C(OC3OC(CO)C(O)C(O)C3O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1 InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3 HVJMGXBLFUQCGE-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 Acetals Cyclohexenones Hexoses Hydrocarbon derivatives Naphthalenes Naphthopyrans O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclohexenone Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Ketone Monosaccharide Naphthalene Naphthopyran O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Quassinoid Secondary alcohol logp 0.99 ALOGPS logs -2.92 ALOGPS solubility 6.77e-01 g/l ALOGPS melting_point Mp 200° dec. logp 0.15 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-dien-3-one ChemAxon average_mass 568.6531 ChemAxon mono_mass 568.28836225 ChemAxon smiles COC1CC2C(C)=C(OC)C(OC3OC(CO)C(O)C(O)C3O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1 ChemAxon formula C29H44O11 ChemAxon inchi InChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3 ChemAxon inchikey HVJMGXBLFUQCGE-UHFFFAOYSA-N ChemAxon polar_surface_area 153.37 ChemAxon refractivity 143.47 ChemAxon polarizability 59.9 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17776 Specdb::CMs 46565 Specdb::CMs 282196 Specdb::CMs 365345 Specdb::CMs 365346 Specdb::CMs 365347 Specdb::CMs 365348 Specdb::CMs 365349 Specdb::CMs 365350 Specdb::CMs 365351 Specdb::CMs 365352 Specdb::CMs 365353 Specdb::CMs 365354 Specdb::CMs 365355 Specdb::CMs 365356 Specdb::CMs 365357 Specdb::CMs 365358 Specdb::CMs 365359 Specdb::CMs 365360 Specdb::CMs 365361 Specdb::CMs 365362 Specdb::CMs 365363 Specdb::CMs 365364 Specdb::CMs 365365 Specdb::CMs 365366 Specdb::MsMs 89628 Specdb::MsMs 89629 Specdb::MsMs 89630 Specdb::MsMs 152592 Specdb::MsMs 152593 Specdb::MsMs 152594 Specdb::MsMs 2761540 Specdb::MsMs 2761541 Specdb::MsMs 2761542 Specdb::MsMs 2947257 Specdb::MsMs 2947258 Specdb::MsMs 2947259 HMDB39773 #<Reference:0x000055ce333a7648>