{"ymdb_id":"YMDB01650","created_at":"2011-08-31T03:32:12.000Z","updated_at":"2016-09-08T18:36:57.000Z","name":"Castavinol C2","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-methoxyphenyl)-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-methoxyphenyl)-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":"0.8679322193333336","pka":"9.991019128923945","alogps_solubility":"1.10e+00 g/l","alogps_logp":"1.27","alogps_logs":"-2.69","acceptor_count":"12","donor_count":"6","rotatable_bond_count":"6","polar_surface_area":"184.6","refractivity":"127.2674","polarizability":"52.05889896458797","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-2.9810835703821486","pka_strongest_acidic":"9.260917343249755","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":[]}