1.0 2010-04-08 22:10:19 UTC 2025-11-18 23:38:53 UTC FDB012699 Ixocarpalactone B Constituent of Physalis philadelphica (ixocarpa) (tomatillo). Ixocarpalactone B is found in fruits. 5,6b;16b,23S-Diepoxy-4b,20R,22S-trihydroxy-1-oxo-5b-ergost-2-eno-26,23S-lactone C28H38O8 502.5965 502.256668192 7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione 7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione 71801-44-0 CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3 RJARWAVNDSGUGC-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 5,6-epoxysteroids Carboxylic acid esters Cyclohexenones Dialkyl ethers Epoxides Gamma butyrolactones Hydrocarbon derivatives Ketals Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Prostaglandins and related compounds Secondary alcohols Spirostanes and derivatives Tertiary alcohols Tetrahydrofurans Triterpenoids 5,6-epoxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclohexenone Dialkyl ether Eicosanoid Ether Fatty acyl Gamma butyrolactone Hydrocarbon derivative Ketal Ketone Lactone Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Polyol Prostaglandin skeleton Secondary alcohol Spirostane skeleton Tertiary alcohol Tetrahydrofuran Triterpenoid Withanolide-skeleton logp 1.78 ALOGPS logs -3.64 ALOGPS solubility 1.15e-01 g/l ALOGPS melting_point Mp 145-148° logp 2.26 ChemAxon pka_strongest_acidic 12.13 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione ChemAxon average_mass 502.5965 ChemAxon mono_mass 502.256668192 ChemAxon smiles CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O ChemAxon formula C28H38O8 ChemAxon inchi InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3 ChemAxon inchikey RJARWAVNDSGUGC-UHFFFAOYSA-N ChemAxon polar_surface_area 125.82 ChemAxon refractivity 127.13 ChemAxon polarizability 53.4 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22329 Specdb::CMs 43825 Specdb::MsMs 80277 Specdb::MsMs 80278 Specdb::MsMs 80279 Specdb::MsMs 141105 Specdb::MsMs 141106 Specdb::MsMs 141107 Specdb::MsMs 2819814 Specdb::MsMs 2819815 Specdb::MsMs 2819816 Specdb::MsMs 2889475 Specdb::MsMs 2889476 Specdb::MsMs 2889477 HMDB34339 #<Reference:0x000055ce32c88df8> Fruits Unknown generic