Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08332"

PredicateValue (sorted: default)
rdfs:label
"[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE"
rdf:type
drugbank:description
" experimental This compound belongs to the anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Anthracenes Organic Compounds Benzenoids Acenes and Derivatives Anthracenes Benzene and Substituted Derivatives Enolates Organic Peroxides Carboxylic Acids Polyamines benzene polyamine enolate organic peroxide carboxylic acid carboxylic acid derivative logP 3.67 ALOGPS logS -4.3 ALOGPS Water Solubility 1.44e-02 g/l ALOGPS logP 3.31 ChemAxon IUPAC Name 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid ChemAxon Traditional IUPAC Name 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid ChemAxon Molecular Weight 296.3172 ChemAxon Monoisotopic Weight 296.104859 ChemAxon SMILES C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1 ChemAxon Molecular Formula C18H16O4 ChemAxon InChI InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+ ChemAxon InChIKey InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N ChemAxon Polar Surface Area (PSA) 55.76 ChemAxon Refractivity 80.24 ChemAxon Polarizability 30.86 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.12 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446966 PubChem Substance 99444803 ChemSpider 21542399 PDB OX1 BE0002815 Ig gamma-1 chain C region Human # 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 Ig gamma-1 chain C region IGHG1 14q32.33 None 8.31 36106.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5525 GenAtlas IGHG1 UniProtKB P01857 UniProt Accession IGHG1_HUMAN >Ig gamma-1 chain C region ASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSS GLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGG PSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYN STYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDE LTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRW QQGNVFSCSVMHEALHNHYTQKSLSLSPGK PF07654 C1-set "

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

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