Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08711"

Predicate	Value (sorted: default)
rdfs:label	"VANILLATE"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. M-methoxybenzoic Acids and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Benzoic Acid Esters Hydroxybenzoic Acid Derivatives Methoxyphenols and Derivatives Benzylethers Anisoles Benzoyl Derivatives Alkyl Aryl Ethers Carboxylic Acid Esters Dialkyl Ethers Enolates Enols Polyamines benzylether phenol ether anisole benzoyl phenol derivative alkyl aryl ether carboxylic acid ester carboxylic acid derivative ether dialkyl ether polyamine enolate enol logP 2.12 ALOGPS logS -1.7 ALOGPS Water Solubility 3.57e+00 g/l ALOGPS logP 1.52 ChemAxon IUPAC Name methyl 4-hydroxy-3-methoxybenzoate ChemAxon Traditional IUPAC Name vanillate ChemAxon Molecular Weight 182.1733 ChemAxon Monoisotopic Weight 182.057908808 ChemAxon SMILES COC(=O)C1=CC(OC)=C(O)C=C1 ChemAxon Molecular Formula C9H10O4 ChemAxon InChI InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 ChemAxon InChIKey InChIKey=BVWTXUYLKBHMOX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 55.76 ChemAxon Refractivity 46.53 ChemAxon Polarizability 18.09 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 16632 ChemSpider 18693 PDB VXX BE0003007 Endo-1,4-beta-xylanase Y Clostridium thermocellum # 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 Endo-1,4-beta-xylanase Y Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Endohydrolysis of 1,4-beta-D-xylosidic linkages in xylans xynY Cytoplasmic None 5.19 119674.0 Clostridium thermocellum GenBank Gene Database X83269 UniProtKB P51584 UniProt Accession XYNY_CLOTM 1,4-beta-D-xylan xylanohydrolase Y EC 3.2.1.8 Endo-1,4-beta-xylanase Y precursor Xylanase Y XYLY >Endo-1,4-beta-xylanase Y MKNKRVLAKITALVVLLGVFFVLPSNISQLYADYEVVHDTFEVNFDGWCNLGVDTYLTAV ENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYL DSETEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFDDVTITRK GMAEANTVYAANAVLKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDA TLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWV SQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNEAVSDDANRTRYYGGAREPGYGNG RSPWVQIYGDNKFIEKAFTYARKYAPANCKLYYNDYNEYWDHKRDCIASICANLYNKGLL DGVGMQSHINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYK AVFQAAVDINRTSSKGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVASIIP QSEWGDGNNPAGGGGGGKPEEPDANGYYYHDTFEGSVGQWTARGPAEVLLSGRTAYKGSE SLLVRNRTAAWNGAQRALNPRTFVPGNTYCFSVVASFIEGASSTTFCMKLQYVDGSGTQR YDTIDMKTVGPNQWVHLYNPQYRIPSDATDMYVYVETADDTINFYIDEAIGAVAGTVIEG PAPQPTQPPVLLGDVNGDGTINSTDLTMLKRSVLRAITLTDDAKARADVDKNGSINSTDV LLLSRYLLRVIDKFPVAENPSSSFKYESAVQYRPAPDSYLNPCPQAGRIVKETYTGINGT KSLNVYLPYGYDPNKKYNIFYLMHGGGENENTIFSNDVKLQNILDHAIMNGELEPLIVVT PTFNGGNCTAQNFYQEFRQNVIPFVESKYSTYAESTTPQGIAASRMHRGFGGFSMGGLTT WYVMVNCLDYVAYFMPLSGDYWYGNSPQDKANSIAEAINRSGLSKREYFVFAATGSDHIA YANMNPQIEAMKALPHFDYTSDFSKGNFYFLVAPGATHWWGYVRHYIYDALPYFFHE >3234 bp ATGAAAAACAAGAGAGTTTTGGCAAAAATAACGGCTCTTGTGGTATTGCTGGGAGTGTTT TTTGTATTACCGTCAAACATAAGTCAGCTATATGCTGATTATGAAGTGGTTCATGACACT TTTGAAGTTAACTTTGACGGATGGTGTAACTTGGGAGTCGACACATATTTAACGGCAGTT GAAAATGAAGGAAACAACGGTACAAGAGGTATGATGGTAATAAATCGCTCCAGTGCGAGT GACGGTGCGTATTCGGAAAAAGGTTTCTATCTCGACGGTGGTGTAGAATACAAGTACAGT GTTTTTGTAAAACACAACGGGACCGGCACCGAAACTTTCAAACTTTCTGTGTCCTATTTG GATTCGGAAACAGAAGAAGAAAATAAGGAAGTAATTGCAACAAAGGATGTTGTGGCCGGA GAATGGACTGAGATTTCGGCAAAATACAAAGCACCCAAAACTGCAGTGAATATTACTTTG TCAATTACAACCGACAGCACTGTAGATTTCATTTTTGACGATGTAACCATAACCCGTAAA GGAATGGCTGAGGCAAACACAGTATATGCAGCAAACGCTGTGCTGAAAGATATGTATGCA AACTATTTCAGAGTTGGTTCGGTACTTAACTCCGGAACGGTAAACAATTCATCAATAAAG GCCTTGATTTTAAGAGAGTTTAACAGTATTACCTGTGAAAATGAAATGAAGCCTGATGCC ACACTGGTTCAATCAGGATCAACCAATACAAATATCAGGGTTTCTCTTAATCGTGCAGCA AGTATTTTAAACTTCTGTGCACAAAATAATATAGCCGTCAGAGGTCATACACTGGTTTGG CACAGCCAGACACCTCAATGGTTTTTCAAAGACAATTTCCAGGACAACGGAAACTGGGTT TCCCAATCAGTTATGGACCAGCGTTTGGAAAGCTACATAAAAAATATGTTTGCTGAAATC CAAAGACAGTATCCGTCTTTGAATCTTTATGCCTATGACGTTGTAAATGAGGCAGTAAGT GATGATGCAAACAGGACCAGATATTATGGCGGGGCGAGGGAACCTGGATACGGAAATGGT AGATCTCCATGGGTTCAGATCTACGGAGACAACAAATTTATTGAGAAAGCATTTACATAT GCAAGAAAATATGCTCCGGCAAATTGTAAGCTTTACTACAACGATTACAACGAATATTGG GATCATAAGAGAGACTGTATTGCCTCAATTTGTGCAAACTTGTACAACAAGGGCTTGCTT GACGGTGTGGGAATGCAGTCCCATATTAATGCGGATATGAATGGATTCTCAGGTATACAA AATTATAAAGCAGCTTTGCAGAAATATATAAATATCGGTTGTGATGTCCAAATTACCGAG CTTGATATTAGTACAGAAAACGGCAAATTTAGCTTACAGCAGCAGGCTGATAAATATAAA GCTGTTTTCCAGGCAGCTGTTGATATAAACAGAACCTCCAGCAAAGGAAAGGTTACGGCT GTCTGTGTATGGGGACCTAATGACGCCAATACTTGGCTCGGTTCACAAAATGCACCTCTT TTGTTTAACGCAAACAATCAACCGAAACCGGCATACAATGCGGTTGCATCCATTATTCCT CAGTCCGAATGGGGCGACGGTAACAATCCGGCCGGCGGCGGAGGAGGAGGCAAACCGGAA GAGCCGGATGCAAACGGATATTATTATCATGACACTTTTGAAGGAAGCGTAGGACAGTGG ACAGCCAGAGGACCTGCGGAAGTTCTGCTTAGCGGAAGAACGGCTTACAAAGGTTCAGAA TCACTCTTGGTAAGGAACCGTACGGCAGCATGGAACGGAGCACAACGGGCGCTGAATCCC AGAACGTTTGTTCCCGGAAACACATATTGTTTCAGCGTAGTGGCATCGTTTATTGAAGGT GCGTCTTCCACAACATTCTGCATGAAGCTGCAATACGTAGACGGAAGCGGCACTCAACGG TATGATACCATAGATATGAAAACTGTGGGTCCAAATCAGTGGGTTCACCTGTACAATCCG CAATACAGAATTCCTTCCGATGCAACAGATATGTATGTTTATGTGGAAACAGCGGATGAC ACCATTAACTTCTACATAGATGAGGCAATCGGAGCGGTTGCCGGAACTGTAATCGAAGGA CCTGCTCCACAGCCTACACAGCCTCCGGTACTGCTTGGCGATGTAAACGGTGATGGAACC ATTAACTCAACTGACTTGACAATGTTAAAGAGAAGCGTGTTGAGGGCAATCACCCTTACC GACGATGCAAAGGCTAGAGCAGACGTTGACAAGAATGGATCGATAAACAGCACTGATGTT TTACTTCTTTCACGCTACCTTTTAAGAGTAATCGACAAATTTCCTGTAGCAGAAAATCCT TCTTCTTCTTTTAAATATGAGTCGGCCGTGCAATATCGGCCGGCTCCTGATTCTTATTTA AACCCTTGTCCGCAGGCGGGAAGAATTGTCAAGGAAACATATACAGGAATAAACGGAACT AAGAGTCTTAATGTATATCTTCCATACGGTTATGATCCGAACAAAAAATATAACATTTTC TACCTTATGCATGGCGGCGGTGAAAATGAGAATACGATTTTCAGCAACGATGTTAAATTG CAAAATATCCTTGACCACGCGATTATGAACGGTGAACTTGAGCCTTTGATTGTAGTAACA CCCACTTTCAACGGCGGAAACTGCACGGCCCAAAACTTTTATCAGGAATTCAGGCAAAAT GTCATTCCTTTTGTGGAAAGCAAGTACTCTACTTATGCAGAATCAACAACCCCACAGGGA ATAGCCGCTTCAAGAATGCACAGAGGTTTCGGCGGATTCTCAATGGGAGGATTGACAACA TGGTATGTAATGGTTAACTGCCTTGATTACGTTGCATATTTTATGCCTTTAAGCGGTGAC TACTGGTATGGAAACAGTCCGCAGGATAAGGCTAATTCAATTGCTGAAGCAATTAACAGA TCCGGACTTTCAAAGAGGGAGTATTTCGTATTTGCGGCCACCGGTTCCGACCATATTGCA TATGCTAATATGAATCCTCAAATTGAAGCTATGAAGGCTTTGCCGCATTTTGATTATACT TCGGATTTTTCCAAAGGTAATTTTTACTTTCTTGTAGCTCCGGGCGCCACTCACTGGTGG GGATACGTAAGACATTATATTTATGATGCACTTCCATATTTCTTCCATGAATGA PF00404 Dockerin_1 PF00331 Glyco_hydro_10 PF02018 CBM_4_9 PF00756 Esterase function ion binding function cation binding function calcium ion binding function hydrolase activity, acting on glycosyl bonds function binding function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process polysaccharide metabolism process polysaccharide catabolism process metabolism process macromolecule metabolism "

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

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