1.0 2010-04-08 22:09:59 UTC 2025-11-18 23:33:44 UTC FDB012094 Ixocarpanolide Constituent of Physalis ixocarpa (tomatillo). Ixocarpanolide is found in fruits. 6,7-Epoxy-5,20-dihydroxy-1-oxowith-2-enolide 6,7-Epoxy-5,20,22-trihydroxy-1-oxoergost-2-en-26-oic acid d-lactone, 9CI C28H40O6 472.6136 472.282489012 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one 108157-59-1 CC1CC(OC(=O)C1C)C(C)(O)C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3 MLMDWCVFKUVZGH-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 Carboxylic acid esters Cyclic alcohols and derivatives Cyclohexenones Delta valerolactones Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Tertiary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclohexenone Delta valerolactone Delta_valerolactone Dialkyl ether Ether Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Tertiary alcohol Withanolide-skeleton logp 3.31 ALOGPS logs -5.01 ALOGPS solubility 4.59e-03 g/l ALOGPS melting_point Mp 252-253° logp 3.66 ChemAxon pka_strongest_acidic 13.02 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one ChemAxon average_mass 472.6136 ChemAxon mono_mass 472.282489012 ChemAxon smiles CC1CC(OC(=O)C1C)C(C)(O)C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C ChemAxon formula C28H40O6 ChemAxon inchi InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3 ChemAxon inchikey MLMDWCVFKUVZGH-UHFFFAOYSA-N ChemAxon polar_surface_area 96.36 ChemAxon refractivity 126.34 ChemAxon polarizability 52.2 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10971 Specdb::CMs 43569 Specdb::CMs 136895 Specdb::CMs 144629 Specdb::MsMs 105885 Specdb::MsMs 105886 Specdb::MsMs 105887 Specdb::MsMs 172503 Specdb::MsMs 172504 Specdb::MsMs 172505 Specdb::MsMs 2796803 Specdb::MsMs 2796804 Specdb::MsMs 2796805 Specdb::MsMs 2881355 Specdb::MsMs 2881356 Specdb::MsMs 2881357 HMDB33899 #<Reference:0x00007f093c1b8748> Fruits Unknown generic