1.0 2010-04-08 22:15:21 UTC 2019-11-26 03:19:37 UTC FDB020920 Physagulin A Constituent of the famine food Physalis angulata (cutleaf ground cherry). Physagulin A is found in herbs and spices and fruits. C30H38O7 510.6185 510.26175357 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate 146713-98-6 CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3 GPTVOZHQPZXWDW-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 Cyclic alcohols and derivatives Cyclohexenones Dialkyl ethers Dicarboxylic acids and derivatives Dihydropyranones Enoate esters Epoxides Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Oxepanes Steroid esters Tertiary alcohols 5,6-epoxysteroid Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclohexenone Dialkyl ether Dicarboxylic acid or derivatives Dihydropyranone Enoate ester Ether Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Pyran Steroid ester Tertiary alcohol Withanolide-skeleton logp 4.16 ALOGPS logs -5.02 ALOGPS solubility 4.91e-03 g/l ALOGPS logp 3.82 ChemAxon pka_strongest_acidic 13.12 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate ChemAxon average_mass 510.6185 ChemAxon mono_mass 510.26175357 ChemAxon smiles CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C ChemAxon formula C30H38O7 ChemAxon inchi InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3 ChemAxon inchikey GPTVOZHQPZXWDW-UHFFFAOYSA-N ChemAxon polar_surface_area 102.43 ChemAxon refractivity 136.87 ChemAxon polarizability 55.71 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17821 Specdb::CMs 47084 Specdb::MsMs 10361 Specdb::MsMs 10362 Specdb::MsMs 10363 Specdb::MsMs 17033 Specdb::MsMs 17034 Specdb::MsMs 17035 Specdb::MsMs 3054344 Specdb::MsMs 3054345 Specdb::MsMs 3054346 Specdb::MsMs 3115525 Specdb::MsMs 3115526 Specdb::MsMs 3115527 HMDB41047 #<Reference:0x000055ce31d257a8> Fruits Unknown generic Herbs and Spices Unknown generic