1.0 2010-04-08 22:10:12 UTC 2019-11-26 03:06:54 UTC FDB012498 Physalolactone B Isolated from roots and leaves of Physalis peruviana (Cape gooseberry). Physalolactone B is found in fruits. C30H44O6 500.6668 500.31378914 14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-5-hydroxy-2,15-dimethyltetracyclo[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]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate 78916-78-6 CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3 ANGCIHCSPJLGME-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 3-hydroxy delta-5-steroids Carbonyl compounds Cyclic alcohols and derivatives Delta-5-steroids Dicarboxylic acids and derivatives Dihydropyranones Enoate esters Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Secondary alcohols Steroid esters Tertiary alcohols 20-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid 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 Enoate ester Hydrocarbon derivative Hydroxysteroid Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Secondary alcohol Steroid ester Tertiary alcohol Withanolide-skeleton logp 3.69 ALOGPS logs -5.10 ALOGPS solubility 3.97e-03 g/l ALOGPS melting_point Mp 252-254° logp 3.79 ChemAxon pka_strongest_acidic 13.76 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate ChemAxon average_mass 500.6668 ChemAxon mono_mass 500.31378914 ChemAxon smiles CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C ChemAxon formula C30H44O6 ChemAxon inchi InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3 ChemAxon inchikey ANGCIHCSPJLGME-UHFFFAOYSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 137.64 ChemAxon polarizability 56.81 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23128 Specdb::CMs 43762 Specdb::MsMs 7901 Specdb::MsMs 7902 Specdb::MsMs 7903 Specdb::MsMs 14573 Specdb::MsMs 14574 Specdb::MsMs 14575 Specdb::MsMs 2359901 Specdb::MsMs 2359902 Specdb::MsMs 2359903 Specdb::MsMs 2606152 Specdb::MsMs 2606153 Specdb::MsMs 2606154 HMDB34200 #<Reference:0x000055ce317dade8> Fruits Unknown generic