Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08711"
Predicate | Value (sorted: none) |
---|---|
rdfs:label |
"VANILLATE"
|
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
"
|
rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object