1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:26 UTC FDB001396 Pubescenol Constituent of Physalis pubescens (ground cherry). Pubescenol is found in fruits. 24S,25S-Epoxy-4a,7a-dihydroxy-1-oxowithanolide 4a,7a-Dihydroxy-1-oxo-24a,25a-epoxywithanolide C28H42O6 474.6295 474.298139076 4-(1-{6,9-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one 4-(1-{6,9-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one 90685-93-1 CC(C1CCC2C3C(O)CC4C(O)CCC(=O)C4(C)C3CCC12C)C1CC2(C)OC2(C)C(=O)O1 InChI=1S/C28H42O6/c1-14(21-13-26(3)28(5,34-26)24(32)33-21)15-6-7-16-23-17(10-11-25(15,16)2)27(4)18(12-20(23)30)19(29)8-9-22(27)31/h14-21,23,29-30H,6-13H2,1-5H3 DGMHVWLIESGCSH-UHFFFAOYSA-N belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Withanolides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 1,4-dioxepanes 7-hydroxysteroids Carboxylic acid esters Cyclic alcohols and derivatives Delta valerolactones Dialkyl ethers Epoxides Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxosteroids Secondary alcohols 1,4-dioxepane 1-oxosteroid 4-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta valerolactone Delta_valerolactone Dialkyl ether Dioxepane Ether Hydrocarbon derivative Hydroxysteroid Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Oxosteroid Secondary alcohol Withanolide-skeleton logp 2.84 ALOGPS logs -4.98 ALOGPS solubility 5.01e-03 g/l ALOGPS melting_point Mp 180-182° logp 3.23 ChemAxon pka_strongest_acidic 14.6 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-(1-{6,9-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one ChemAxon average_mass 474.6295 ChemAxon mono_mass 474.298139076 ChemAxon smiles CC(C1CCC2C3C(O)CC4C(O)CCC(=O)C4(C)C3CCC12C)C1CC2(C)OC2(C)C(=O)O1 ChemAxon formula C28H42O6 ChemAxon inchi InChI=1S/C28H42O6/c1-14(21-13-26(3)28(5,34-26)24(32)33-21)15-6-7-16-23-17(10-11-25(15,16)2)27(4)18(12-20(23)30)19(29)8-9-22(27)31/h14-21,23,29-30H,6-13H2,1-5H3 ChemAxon inchikey DGMHVWLIESGCSH-UHFFFAOYSA-N ChemAxon polar_surface_area 96.36 ChemAxon refractivity 125.84 ChemAxon polarizability 54.23 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19022 Specdb::CMs 41738 Specdb::CMs 154094 Specdb::MsMs 9998 Specdb::MsMs 9999 Specdb::MsMs 10000 Specdb::MsMs 16670 Specdb::MsMs 16671 Specdb::MsMs 16672 Specdb::MsMs 2340105 Specdb::MsMs 2340106 Specdb::MsMs 2340107 Specdb::MsMs 2625008 Specdb::MsMs 2625009 Specdb::MsMs 2625010 HMDB30085 #<Reference:0x000055ce304c46f0> Fruits Unknown generic