Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03037"

Predicate	Value (sorted: default)
rdfs:label	"Oxidized Acetyl Dithranol"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the anthraquinones. These are organic compounds containing anthracene-9,10-quinone, an anthracene derivative with two ketone groups attached to the central benzene ring. Anthraquinones Organic Compounds Benzenoids Acenes and Derivatives Anthracenes Phenols and Derivatives Polyols Ketones Polyamines Enols Enolates Carboxylic Acids phenol derivative benzene polyol ketone enolate polyamine enol carboxylic acid carboxylic acid derivative carbonyl group logP 2.17 ALOGPS logS -3.3 ALOGPS Water Solubility 1.47e-01 g/l ALOGPS logP 3.25 ChemAxon IUPAC Name 2-(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid ChemAxon Traditional IUPAC Name oxidized acetyl dithranol ChemAxon Molecular Weight 298.247 ChemAxon Monoisotopic Weight 298.047738052 ChemAxon SMILES OC(=O)CC1=C(O)C2=C(C=C1)C(=O)C1=C(C(O)=CC=C1)C2=O ChemAxon Molecular Formula C16H10O6 ChemAxon InChI InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19) ChemAxon InChIKey InChIKey=IKFRFGXQHSBCQM-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 111.9 ChemAxon Refractivity 76.42 ChemAxon Polarizability 28.37 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.95 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 44492 PubChem Compound 3266379 PubChem Substance 46507378 ChemSpider 2516017 PDB OAL BE0002498 ActVA 6 protein Streptomyces coelicolor # 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 ActVA 6 protein Involved in oxidoreductase activity actVA 6 None 4.75 12100.0 Streptomyces coelicolor GenBank Gene Database X58833 UniProtKB Q53908 UniProt Accession Q53908_STRCH Hypothetical protein SCO5081 >ActVA 6 protein MAEVNDPRVGFVAVVTFPVDGPATQHKLVELATGGVQEWIREVPGFLSATYHASTDGTAV VNYAQWESEQAYRVNFGADPRSAELREALSSLPGLMGPPKAVFMTPRGAILPS >342 bp ATGGCTGAAGTGAACGATCCCCGGGTGGGCTTCGTCGCGGTCGTCACCTTCCCGGTGGAC GGCCCCGCCACCCAGCACAAGCTGGTGGAGCTGGCCACCGGCGGGGTGCAGGAGTGGATC CGCGAGGTGCCCGGCTTCCTGTCGGCCACGTATCACGCGAGCACGGACGGGACCGCGGTC GTCAACTACGCCCAGTGGGAGAGCGAGCAGGCCTACCGGGTGAACTTCGGCGCCGACCCG CGCTCGGCGGAGCTGCGGGAGGCGCTGAGCTCGCTGCCCGGGCTCATGGGGCCGCCGAAG GCCGTGTTCATGACTCCGCGGGGGGCGATCCTGCCGTCCTGA PF03992 ABM component cell component intracellular component cytoplasm function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic biosynthesis process physiological process "
owl:sameAs	drug:EXPT02410

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