1.0 2010-04-08 22:09:45 UTC 2025-11-18 23:29:52 UTC FDB011644 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside Constituent of Physalis peruviana (Cape gooseberry). 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside is found in fruits. 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-O-b-D-glucopyranoside C36H54O12 678.8068 678.361527192 14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate 14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate 227179-07-9 CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3 ACXRDVCAKSUCPM-UHFFFAOYSA-N belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. Withanolide glycosides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 14-hydroxysteroids Acetals Carbonyl compounds Cyclic alcohols and derivatives Delta-5-steroids Dicarboxylic acids and derivatives Dihydropyranones Diterpene glycosides Diterpene lactones Diterpenoids Enoate esters Hydrocarbon derivatives Lactones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroid esters Steroidal glycosides Tertiary alcohols 14-hydroxysteroid 20-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta-5-steroid Dicarboxylic acid or derivatives Dihydropyranone Diterpene glycoside Diterpene lactone Diterpenoid Enoate ester Glycosyl compound Hydrocarbon derivative Hydroxysteroid Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid ester Steroidal glycoside Terpene glycoside Tertiary alcohol Withanolide-glycoside logp 1.10 ALOGPS logs -3.54 ALOGPS solubility 1.96e-01 g/l ALOGPS logp 0.94 ChemAxon pka_strongest_acidic 12.19 ChemAxon pka_strongest_basic -3 ChemAxon iupac 14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate ChemAxon average_mass 678.8068 ChemAxon mono_mass 678.361527192 ChemAxon smiles CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C36H54O12 ChemAxon inchi InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3 ChemAxon inchikey ACXRDVCAKSUCPM-UHFFFAOYSA-N ChemAxon polar_surface_area 192.44 ChemAxon refractivity 171.5 ChemAxon polarizability 74.43 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 721005 Specdb::CMs 721006 Specdb::CMs 721007 Specdb::CMs 721008 Specdb::CMs 721009 Specdb::CMs 721010 Specdb::CMs 721011 Specdb::CMs 721012 Specdb::CMs 721013 Specdb::CMs 721014 Specdb::CMs 721015 Specdb::CMs 721016 Specdb::CMs 721017 Specdb::CMs 721018 Specdb::CMs 721019 Specdb::CMs 721020 Specdb::CMs 721021 Specdb::CMs 721022 Specdb::CMs 721023 Specdb::CMs 721024 Specdb::CMs 721025 Specdb::CMs 721026 Specdb::CMs 721027 Specdb::CMs 721028 Specdb::CMs 721029 Specdb::MsMs 74094 Specdb::MsMs 74095 Specdb::MsMs 74096 Specdb::MsMs 133392 Specdb::MsMs 133393 Specdb::MsMs 133394 Specdb::MsMs 2733009 Specdb::MsMs 2733010 Specdb::MsMs 2733011 Specdb::MsMs 2972496 Specdb::MsMs 2972497 Specdb::MsMs 2972498 HMDB33572 #<Reference:0x000055ce320f2930> Fruits Unknown generic