Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08179"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate"
|
| drugbank:description |
"
experimental
This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Diarylethers
Organic Compounds
Organooxygen Compounds
Ethers
Diarylethers
Benzoic Acid Esters
Salicylic Acid and Derivatives
Benzylethers
Benzoyl Derivatives
Phenol Ethers
Para Cresols
Meta Cresols
Catechols
Toluenes
Carboxylic Acid Esters
Polyols
Dialkyl Ethers
Polyamines
Enolates
Enols
benzylether
benzoic acid or derivative
phenol ether
benzoyl
p-cresol
1,2-diphenol
m-cresol
phenol derivative
toluene
benzene
carboxylic acid ester
polyol
dialkyl ether
enol
polyamine
enolate
carboxylic acid derivative
logP
2.89
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
5.15e-02 g/l
ALOGPS
logP
4.24
ChemAxon
IUPAC Name
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
ChemAxon
Traditional IUPAC Name
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
ChemAxon
Molecular Weight
304.2946
ChemAxon
Monoisotopic Weight
304.094688244
ChemAxon
SMILES
COC(=O)C1=C(C)C=C(OC2=C(O)C(O)=CC(C)=C2)C=C1O
ChemAxon
Molecular Formula
C16H16O6
ChemAxon
InChI
InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
ChemAxon
InChIKey
InChIKey=BLXSEOJIXHWXQJ-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
96.22
ChemAxon
Refractivity
80.35
ChemAxon
Polarizability
30.84
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
8.79
ChemAxon
pKa (strongest basic)
-4.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11779786
PubChem Substance
99444650
ChemSpider
9954468
PDB
MGI
BE0000962
Lactoylglutathione lyase
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
Lactoylglutathione lyase
Amino acid transport and metabolism
Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione
GLO1
6p21.3-p21.1
None
4.92
20778.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:4323
GenAtlas
GLO1
GeneCards
GLO1
GenBank Gene Database
D13315
GenBank Protein Database
219664
UniProtKB
Q04760
UniProt Accession
LGUL_HUMAN
Aldoketomutase
EC 4.4.1.5
Glx I
Glyoxalase I
Ketone-aldehyde mutase
Methylglyoxalase
S-D- lactoylglutathione methylglyoxal lyase
>Lactoylglutathione lyase
MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQK
CDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNS
DPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKM
ATLM
>555 bp
ATGGCAGAACCGCAGCCCCCGTCCGGCGGCCTCACGGACGAGGCCGCCCTCAGTTGCTGC
TCCGACGCGGACCCCAGTACCAAGGATTTTCTATTGCAGCAGACCATGCTACGAGTGAAG
GATCCTAAGAAGTCACTGGATTTTTATACTAGAGTTCTTGGAATGACGCTAATCCAAAAA
TGTGATTTTCCCATTATGAAGTTTTCACTCTACTTCTTGGCTTATGAGGATAAAAATGAC
ATCCCTAAAGAAAAAGATGAAAAAATAGCCTGGGCGCTCTCCAGAAAAGCTACACTTGAG
CTGACACACAATTGGGGCACTGAAGATGATGCGACCCAGAGTTACCACAATGGCAATTCA
GACCCTCGAGGATTCGGTCATATTGGAATTGCTGTTCCTGATGTATACAGTGCTTGTAAA
AGGTTTGAAGAACTGGGAGTCAAATTTGTGAAGAAACCTGATGATGGTAAAATGAAAGGC
CTGGCATTTATTCAAGATCCTGATGGCTACTGGATTGAAATTTTGAATCCTAACAAAATG
GCAACCTTAATGTAG
PF00903
Glyoxalase
function
lyase activity
function
carbon-sulfur lyase activity
function
lactoylglutathione lyase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
carbohydrate metabolism
process
physiological process
"
|
| 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