1.0 2016-05-22 03:31:44 UTC 2026-08-21 22:30:01 UTC (+-)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid SmallMolecule (+)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid belongs to the dalbergiones, a subclass of neoflavonoids within the organic compounds. This compound has the chemical formula C22H26O4 and an average molecular weight of 354.45 g/mol. It is classified within the superclass of phenylpropanoids and polyketides. Regarding its biological activity, it acts as an antagonist of the Thromboxane A2 receptor (TBXA2R). This substance has been recorded as being found in or released from electrical and electronic equipment, specifically electrically stimulated smoking devices. C22H26O4 354.446 354.183109317 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid seratrodast 112665-43-7 CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24) ZBVKEHDGYSLCCC-UHFFFAOYSA-N Organic compounds Phenylpropanoids and polyketides Neoflavonoids Dalbergiones Dalbergiones Aromatic monoterpenoids Benzene and substituted derivatives Carboxylic acids Hydrocarbon derivatives Medium-chain fatty acids Monocarboxylic acids and derivatives Monocyclic monoterpenoids Organic oxides P-benzoquinones Aromatic homomonocyclic compound Aromatic monoterpenoid Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Dalbergione skeleton Fatty acyl Hydrocarbon derivative Ketone Medium-chain fatty acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monocyclic monoterpenoid Monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound P-benzoquinone Quinone Aromatic homomonocyclic compounds Detected and Not Quantified logp 5.37 logp 3.35 ALOGPS logs -4.99 ALOGPS solubility 3.59e-03 g/l ALOGPS logp 5.37 ChemAxon pka_strongest_acidic 4.3 ChemAxon pka_strongest_basic -7.9 ChemAxon iupac 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid ChemAxon average_mass 354.446 ChemAxon mono_mass 354.183109317 ChemAxon smiles CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O ChemAxon formula C22H26O4 ChemAxon inchi InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24) ChemAxon inchikey ZBVKEHDGYSLCCC-UHFFFAOYSA-N ChemAxon polar_surface_area 71.44 ChemAxon refractivity 102.37 ChemAxon polarizability 39.77 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7225f9e928> DB06739 2449 BE0000759