Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07703"

Predicate	Value (sorted: default)
rdfs:label	"(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Macrolides and Analogues Organic Compounds Phenylpropanoids and Polyketides Macrolides and Analogues Secondary Alcohols Ketones Carboxylic Acid Esters Polyamines ketone secondary alcohol carboxylic acid ester carboxylic acid derivative polyamine alcohol carbonyl group logP 2.6 ALOGPS logS -3.1 ALOGPS Water Solubility 2.45e-01 g/l ALOGPS logP 3.6 ChemAxon IUPAC Name (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione ChemAxon Traditional IUPAC Name 10-deoxymethynolide ChemAxon Molecular Weight 296.4018 ChemAxon Monoisotopic Weight 296.198759384 ChemAxon SMILES [H][C@@]1(C)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@]([H])(C)\C=C\C1=O ChemAxon Molecular Formula C17H28O4 ChemAxon InChI InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1 ChemAxon InChIKey InChIKey=NZUJVBSYQXETNF-PQWITYJESA-N ChemAxon Polar Surface Area (PSA) 63.6 ChemAxon Refractivity 82.8 ChemAxon Polarizability 33.23 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.45 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5282031 PubChem Substance 99444174 ChemSpider 4445261 PDB E4H BE0004058 Type I polyketide synthase PikAIV Streptomyces venezuelae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Type I polyketide synthase PikAIV Secondary metabolites biosynthesis, transport and catabolism pikAIV Cytoplasmic None 4.68 141912.8 Streptomyces venezuelae GeneCards pikAIV GenBank Gene Database AF079138 GenBank Protein Database 3800832 UniProtKB Q9ZGI2 UniProt Accession Q9ZGI2_STRVZ >Type I polyketide synthase PikAIV MTSSNEQLVDALRASLKENEELRKESRRRADRRQEPMAIVGMSCRFAGGIRSPEDLWDAV AAGKDLVSEVPEERGWDIDSLYDPVPGRKGTTYVRNAAFLDDAAGFDAAFFGISPREALA MDPQQRQLLEASWEVFERAGIDPASVRGTDVGVYVGCGYQDYAPDIRVAPEGTGGYVVTG NSSAVASGRIAYSLGLEGPAVTVDTACSSSLVALHLALKGLRNGDCSTALVGGVAVLATP GAFIEFSSQQAMAADGRTKGFASAADGLAWGEGVAVLLLERLSDARRKGHRVLAVVRGSA INQDGASNGLTAPHGPSQQHLIRQALADARLTSSDVDVVEGHGTGTRLGDPIEAQALLAT YGQGRAPGQPLRLGTLKSNIGHTQAASGVAGVIKMVQALRHGVLPKTLHVDEPTDQVDWS AGSVELLTEAVDWPERPGRLRRAGVSAFGVGGTNAHVVLEEAPAVEESPAVEPPAGGGVV PWPVSAKTSAALDAQIGQLAAYAEDRTDVDPAVAARALVDSRTAMEHRAVAVGDSREALR DALRMPEGLVRGTVTDPGRVAFVFPGQGTQWAGMGAELLDSSPEFAAAMAECETALSPYV DWSLEAVVRQAPSAPTLDRVDVVQPVTFAVMVSLAKVWQHHGITPEAVIGHSQGEIAAAY VAGALTLDDAARVVTLRSKSIAAHLAGKGGMISLALSEEATRQRIENLHGLSIAAVNGPT ATVVSGDPTQIQELAQACEADGIRARIIPVDYASHSAHVETIENELADVLAGLSPQTPQV PFFSTLEGTWITEPALDGGYWYRNLRHRVGFAPAVETLATDEGFTHFIEVSAHPVLTMTL PDKVTGLATLRREDGGQHRLTTSLAEAWANGLALDWASLLPATGALSPAVPDLPTYAFQH RSYWISPAGPGEAPAHTASGREAVAETGLAWGPGAEDLDEEGRRSAVLAMVMRQAASVLR CDSPEEVPVDRPLREIGFDSLTAVDFRNRVNRLTGLQLPPTVVFQHPTPVALAERISDEL AERNWAVAEPSDHEQAEEEKAAAPAGARSGADTGAGAGMFRALFRQAVEDDRYGEFLDVL AEASAFRPQFASPEACSERLDPVLLAGGPTDRAEGRAVLVGCTGTAANGGPHEFLRLSTS FQEERDFLAVPLPGYGTGTGTGTALLPADLDTALDAQARAILRAAGDAPVVLLGHSGGAL LAHELAFRLERAHGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLA MGRYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADVPGDHFTMM RDHAPAVAEAVLSWLDAIEGIEGAGK >969 bp ATGGCATTTTCCCCGCAGGGCGGCCGACACGAGCTCGGTCAGAACTTCCTCGTCGACCGG TCAGTGATCGACGAGATCGACGGCCTGGTGGCCAGGACCAAGGGTCCGATACTGGAGATC GGTCCGGGTGACGGCGCCCTGACCCTGCCGCTGAGCAGGCACGGCAGGCCGATCACCGCC GTCGAGCTCGACGGCCGGCGCGCGCAGCGCCTCGGTGCCCGCACCCCCGGTCATGTGACC GTGGTGCACCACGACTTCCTGCAGTACCCGCTGCCGCGCAACCCGCATGTGGTCGTCGGC AACGTCCCCTTCCATCTGACGACGGCGATCATGCGGCGGCTGCTCGACGCCCAGCACTGG CACACCGCCGTCCTCCTCGTCCAGTGGGAGGTCGCCCGGCGCCGGGCCGGCGTCGGCGGG TCGACGCTGCTGACGGCCGGCTGGGCGCCCTGGTACGAGTTCGACCTGCACTCCCGGGTC CCCGCGCGGGCCTTCCGTCCGATGCCGGGCGTGGACGGAGGAGTACTGGCCATCCGGCGG CGGTCCGCGCCGCTCGTGGGCCAGGTGAAGACGTACCAGGACTTCGTACGCCAGGTGTTC ACCGGCAAGGGGAACGGGCTGAAGGAGATCCTGCGGCGGACCGGGCGGATCTCGCAGCGG GACCTGGCGACCTGGCTGCGGAGGAACGAGATCTCGCCGCACGCGCTGCCCAAGGACCTG AAGCCCGGGCAGTGGGCGTCGCTGTGGGAGCTGACCGGCGGCACGGCCGACGGATCCTTC GACGGTACGGCGGGCGGTGGCGCGGCCGGATCGCACGGGGCGGCTCGGGTCGGGGCCGGT CACCCGGGCGGCCGGGTGTCCGCGAGCCGGCGGGGCGTGCCGCAGGCGCGGCGCGGCCGG GGGCATGCGGTACGGAGCTCCACGGGGACCGAGCCGAGGTGGGGCAGGGGGCGGGCGGAG AGCGCGTGA PF00550 PP-binding PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C PF00698 Acyl_transf_1 PF00975 Thioesterase function transferase activity function hydrolase activity, acting on ester bonds function binding function catalytic activity function hydrolase activity function cofactor binding process organic acid metabolism process carboxylic acid metabolism process physiological process process fatty acid metabolism process fatty acid biosynthesis process metabolism process cellular metabolism process biosynthesis "

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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