1.0 2010-04-08 22:14:17 UTC 2019-11-26 03:17:23 UTC FDB019322 Physagulin E Constituent of the famine food Physalis angulata (cutleaf ground cherry). Physagulin E is found in herbs and spices and fruits. C36H50O14 706.7738 706.320056308 7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate 7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate 148054-13-1 CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3 FOBLFFYOXRPILL-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 14-hydroxysteroids 6-hydroxysteroids Acetals Cyclic alcohols and derivatives Cyclohexenones Dicarboxylic acids and derivatives Dihydropyranones Diterpene glycosides Diterpene lactones Diterpenoids Enoate esters Hydrocarbon derivatives Lactones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Steroid esters Steroidal glycosides Tertiary alcohols 1-oxosteroid 14-hydroxysteroid 5-hydroxysteroid 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclohexenone Dicarboxylic acid or derivatives Dihydropyranone Diterpene glycoside Diterpene lactone Diterpenoid Enoate ester Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Pyran Secondary alcohol Steroid ester Steroidal glycoside Terpene glycoside Tertiary alcohol Withanolide-skeleton logp 0.16 ALOGPS logs -3.21 ALOGPS solubility 4.34e-01 g/l ALOGPS logp -0.4 ChemAxon pka_strongest_acidic 12.12 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,13-dien-12-yl acetate ChemAxon average_mass 706.7738 ChemAxon mono_mass 706.320056308 ChemAxon smiles CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C ChemAxon formula C36H50O14 ChemAxon inchi InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3 ChemAxon inchikey FOBLFFYOXRPILL-UHFFFAOYSA-N ChemAxon polar_surface_area 229.74 ChemAxon refractivity 174.57 ChemAxon polarizability 72.44 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 35282 Specdb::NmrOneD 35283 Specdb::NmrOneD 35284 Specdb::NmrOneD 35285 Specdb::NmrOneD 35286 Specdb::NmrOneD 35287 Specdb::NmrOneD 35288 Specdb::NmrOneD 35289 Specdb::NmrOneD 35290 Specdb::NmrOneD 35291 Specdb::NmrOneD 35292 Specdb::NmrOneD 35293 Specdb::NmrOneD 35294 Specdb::NmrOneD 35295 Specdb::NmrOneD 35296 Specdb::NmrOneD 35297 Specdb::NmrOneD 35298 Specdb::NmrOneD 35299 Specdb::NmrOneD 35300 Specdb::NmrOneD 35301 Specdb::MsMs 54486 Specdb::MsMs 54487 Specdb::MsMs 54488 Specdb::MsMs 139647 Specdb::MsMs 139648 Specdb::MsMs 139649 Specdb::MsMs 2327463 Specdb::MsMs 2327464 Specdb::MsMs 2327465 Specdb::MsMs 2634338 Specdb::MsMs 2634339 Specdb::MsMs 2634340 Specdb::CMs 752719 Specdb::CMs 752720 Specdb::CMs 752721 Specdb::CMs 752722 Specdb::CMs 752723 Specdb::CMs 752724 Specdb::CMs 752725 Specdb::CMs 752726 Specdb::CMs 752727 Specdb::CMs 752728 Specdb::CMs 752729 Specdb::CMs 752730 Specdb::CMs 752731 Specdb::CMs 752732 Specdb::CMs 752733 Specdb::CMs 752734 Specdb::CMs 752735 Specdb::CMs 752736 Specdb::CMs 752737 Specdb::CMs 752738 Specdb::CMs 752739 Specdb::CMs 752740 Specdb::CMs 752741 Specdb::CMs 752742 Specdb::CMs 752743 HMDB39693 #<Reference:0x000055ce33462470> Fruits Unknown generic Herbs and Spices Unknown generic