{"ymdb_id":"YMDB01649","created_at":"2011-08-31T03:32:08.000Z","updated_at":"2016-09-08T18:36:56.000Z","name":"Castavinol C1","cas":null,"state":null,"melting_point":null,"description":"Castavinols are natural phenolic compounds found in red wines. These molecules are colorless and are derived from anthocyanin pigments. Thus their formation leads to a wine color loss.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":"","foodb_id":null,"wikipedia_link":"Castavinol","biocyc_id":null,"iupac":"1-[(1S,9S,12R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-trien-11-yl]ethan-1-one","traditional_iupac":"1-[(1S,9S,12R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.0²,⁷]dodeca-2(7),3,5-trien-11-yl]ethanone","logp":"0.710260953666666","pka":"9.62677865623152","alogps_solubility":"1.13e+00 g/l","alogps_logp":"1.34","alogps_logs":"-2.70","acceptor_count":"13","donor_count":"6","rotatable_bond_count":"7","polar_surface_area":"193.82999999999998","refractivity":"133.73059999999998","polarizability":"55.251155462747654","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-2.9810835703821486","pka_strongest_acidic":"9.016537956850117","bioavailability":"0","number_of_rings":"5","rule_of_five":"0","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"1","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":null,"citation":"Castagnino C., Vercauteren J. (1996) \"Castavinol, a new series of polyphenols from Bordeaux red wines.\" Tetrahedron Letters, 37 (43), pp. 7739-7742."},{"pubmed_id":null,"citation":"C. Castagnino, C. Chèze and J. Vercauteren. (1997) \"Les molécules des futurs millésimes Bordelais.\" Bull. Soc. Pharm. Bordeaux, 136, pp. 19-36"}],"proteins":[]}