{"ymdb_id":"YMDB01631","created_at":"2011-08-31T03:30:16.000Z","updated_at":"2016-09-08T18:36:55.000Z","name":"Acetovanillone","cas":null,"state":"Solid","melting_point":"115 oC","description":"Acetovanillone (or apocynin) is a natural organic compound structurally related to vanillin. It has been isolated from a variety of plant sources and is being studied for its variety of pharmacological properties.","experimental_water_solubility":"5 mg/mL at 20 oC [BEILSTEIN]","experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":"2781","hmdb_id":null,"kegg_id":"C11380","pubchem_id":"2214","cs_id":"21106900","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"1-(4-hydroxy-3-methoxyphenyl)ethan-1-one","traditional_iupac":"apocynin","logp":"1.0696567473333332","pka":"16.559514731409475","alogps_solubility":"3.04e+00 g/l","alogps_logp":"1.62","alogps_logs":"-1.74","acceptor_count":"3","donor_count":"1","rotatable_bond_count":"2","polar_surface_area":"46.53","refractivity":"44.90490000000001","polarizability":"16.942995750186867","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-4.897013421414668","pka_strongest_acidic":"8.274969994019505","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","mddr_like_rule":"0","synonyms":["1-(4-Hydroxy-3-methoxyphenyl)-ethanone (acetovanillone)","1-(4-Hydroxy-3-methoxyphenyl)ethanone","2-Methoxy-4-acetylphenol","3-Methoxy-4-hydroxyacetophenone","3-Metoksy-4-hydroksyacetofenon","3'-Methoxy-4'-hydroxyacetophenone","4-Acetyl-2-methoxyphenol","4-Acetylguaiacol","4-Hydroxy-3-methoxyacetophenone","4-Hydroxy-3-methoxyphenyl methyl keton","4-Hydroxy-3-methoxyphenyl methyl ketone","4'-Hydroxy-3'-methoxyacetophenone","Acetoguaiacon","Acetoguaiacone","Acetophenone, 4'-hydroxy-3'-methoxy-","Acetovanillone","Acetovanilone","Acetovanyllon","Apocynin","Apocynine","Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-","Phenol, 4-acetyl-2-methoxy"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":17616208,"citation":"Loscos, N., Hernandez-Orte, P., Cacho, J., Ferreira, V. (2007). \"Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions.\" J Agric Food Chem 55:6674-6684."}],"proteins":[]}