Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07109"

Predicate	Value (sorted: default)
rdfs:label	"(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Cinnamic Acids Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Cinnamic Acids Hydroxycinnamic Acids Coumaric Acids and Derivatives Methoxyphenols and Derivatives Phenylpropenes Anisoles Styrenes Alkyl Aryl Ethers Enones Polyols Polyamines Carboxylic Acids Enolates Enols methoxyphenol phenylpropene anisole phenol ether styrene alkyl aryl ether phenol derivative benzene enone polyol enol ether carboxylic acid carboxylic acid derivative polyamine enolate logP 1.56 ALOGPS logS -2.4 ALOGPS Water Solubility 8.71e-01 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid ChemAxon Traditional IUPAC Name isoferulic acid ChemAxon Molecular Weight 194.184 ChemAxon Monoisotopic Weight 194.057908808 ChemAxon SMILES COC1=C(O)C=C(\C=C\C(O)=O)C=C1 ChemAxon Molecular Formula C10H10O4 ChemAxon InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ ChemAxon InChIKey InChIKey=QURCVMIEKCOAJU-HWKANZROSA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 51.5 ChemAxon Polarizability 19.36 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.77 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 736186 PubChem Substance 99443580 ChemSpider 643318 PDB 4FE BE0003784 O-methyltransferase Synechocystis sp. (strain PCC 6803 / Kazusa) # 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 O-methyltransferase Involved in O-methyltransferase activity slr0095 None 5.83 24312.8 Synechocystis sp. (strain PCC 6803 / Kazusa) GenBank Gene Database BA000022 GenBank Protein Database 14595182 UniProtKB Q55813 UniProt Accession Q55813_SYNY3 >O-methyltransferase MGKGITGFDPSLYSYLQSISADDSFYLAQLRRETAHLPGAPMQISPEQAQFLGLLISLTG AKQVLEIGVFRGYSALAMALQLPPDGQIIACDQDPNATAIAKKYWQKAGVAEKISLRLGP ALATLEQLTQGKPLPEFDLIFIDADKRNYPRYYEIGLNLLRRGGLMVIDNVLWHGKVTEV DPQEAQTQVLQQFNRDLAQDERVRISVIPLGDGMTLALKK >558 bp GTGGGGCGTTTGGATCAAGATAGCGAAGGACTATTGCTGCTCACCAGCAACGGTAAACTT CAGCATCGTTTGGCCCACCGGGAGTTTGCCCACCAACGTACTTATTTTGCCCAAGTAGAA GGCTCTCCAACGGACGAAGACCTAGAACCCCTGCGGCGGGGCATAACTTTCGCGGATTAC CCTACCAGACCGGCGATCGCCAAAATTATCACTGAACCAGATTTTCCCCCCAGAAATCCT CCCATTCGTTATCGAGCCTCCATTCCCACCAGTTGGTTAAGCATTACCCTAACGGAGGGG CGCAATCGTCAGGTACGTCGAATGACAGCGGCAGTGGGCTTCCCTACCCTACGATTGGTG CGGGTGCAAATACAGGTTACTGGTCGCTCTCCCCAACAGGGCAAAGGTAAGTCAGCAGCA ACTTGGTGCTTAACCCTAGAAGGTTTGAGTCCGGGGCAATGGCGACCCCTGACCCCTTGG GAAGAAAATTTTTGCCAGCAACTCTTAACGGGAAATCCCAATGGTCCCTGGCAGAAAAAA TTTGGCGATCGCCGTTGA PF01596 Methyltransf_3 function catalytic activity function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function O-methyltransferase activity "

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

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