Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02801"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2,3 -Anhydro-Quinic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms.
Cyclitols and Derivatives
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Cyclic Alcohols and Derivatives
Alpha Hydroxy Acids and Derivatives
Tertiary Alcohols
Secondary Alcohols
1,2-Diols
Carboxylic Acids
Polyamines
Enolates
hydroxy acid
alpha-hydroxy acid
tertiary alcohol
secondary alcohol
1,2-diol
polyol
polyamine
carboxylic acid
carboxylic acid derivative
enolate
logP
-1.7
ALOGPS
logS
0.24
ALOGPS
Water Solubility
3.03e+02 g/l
ALOGPS
logP
-1.6
ChemAxon
IUPAC Name
(1S,4S,5S)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
ChemAxon
Traditional IUPAC Name
2,3 -anhydro-quinic acid
ChemAxon
Molecular Weight
174.1513
ChemAxon
Monoisotopic Weight
174.05282343
ChemAxon
SMILES
O[C@H]1C[C@](O)(C=C[C@@H]1O)C(O)=O
ChemAxon
Molecular Formula
C7H10O5
ChemAxon
InChI
InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m0/s1
ChemAxon
InChIKey
InChIKey=VTEDVYGIJPLVFF-KZLJYQGOSA-N
ChemAxon
Polar Surface Area (PSA)
97.99
ChemAxon
Refractivity
39.2
ChemAxon
Polarizability
15.35
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
3.49
ChemAxon
pKa (strongest basic)
-3.2
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936497
PubChem Substance
46507408
ChemSpider
3673504
PDB
FA1
BE0001769
3-dehydroquinate dehydratase
Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
3-dehydroquinate dehydratase
Amino acid transport and metabolism
Catalyzes a trans-dehydration via an enolate intermediate
aroQ
None
6.41
16682.0
Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
GenBank Gene Database
AJ001493
GenBank Protein Database
2558614
UniProtKB
P15474
UniProt Accession
AROQ_STRCO
3-dehydroquinase
EC 4.2.1.10
Type II DHQase
>3-dehydroquinate dehydratase
MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHE
GELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHH
SYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA
>474 bp
GTGCCCCGCAGCCTGGCCAACGCCCCGATCATGATCCTCAACGGCCCCAACCTGAACCTG
CTCGGCCAGCGCCAGCCGGAGATCTACGGCTCCGACACCCTCGCCGACGTCGAGGCGCTG
TGCGTGAAGGCGGCGGCCGCGCACGGCGGCACGGTGGACTTCCGGCAGTCCAACCACGAG
GGCGAACTGGTCGACTGGATCCACGAGGCCCGGCTGAACCACTGCGGGATCGTGATCAAC
CCCGCCGCCTACTCGCACACGTCCGTCGCCATCCTGGATGCGCTCAACACCTGCGACGGG
CTGCCGGTGGTGGAGGTCCACATCTCCAACATCCACCAGCGTGAGCCGTTCCGGCACCAC
TCCTACGTCTCGCAGCGCGCCGACGGCGTCGTCGCGGGGTGCGGTGTGCAGGGGTACGTC
TTCGGTGTGGAGCGGATCGCCGCCCTGGCCGGGGCGGGCTCGGCCAGGGCCTGA
PF01220
DHquinase_II
function
lyase activity
function
carbon-oxygen lyase activity
function
hydro-lyase activity
function
3-dehydroquinate dehydratase activity
function
catalytic activity
process
metabolism
process
cellular metabolism
process
amino acid metabolism
process
amino acid and derivative metabolism
process
amino acid biosynthesis
process
aromatic amino acid family biosynthesis
process
physiological process
BE0001857
3-dehydroquinate dehydratase
Mycobacterium tuberculosis
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
3-dehydroquinate dehydratase
Amino acid transport and metabolism
Catalyzes a trans-dehydration via an enolate intermediate
aroQ
None
5.5
15790.0
Mycobacterium tuberculosis
GenBank Gene Database
X59509
GenBank Protein Database
48906
UniProtKB
P0A4Z6
UniProt Accession
AROQ_MYCTU
3-dehydroquinase
EC 4.2.1.10
Type II DHQase
>3-dehydroquinate dehydratase
MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLL
DWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSP
IATGVIVGLGIQGYLLALRYLAEHVGT
>444 bp
ATGAGCGAACTGATCGTGAACGTGATCAACGGCCCCAACCTGGGCCGGTTGGGCCGGCGC
GAGCCCGCCGTCTATGGCGGCACCACCCACGACGAGCTGGTCGCTCTGATCGAGCGTGAG
GCCGCCGAGCTCGGACTCAAAGCCGTTGTGCGGCAAAGTGATAGCGAAGCCCAGCTGCTG
GACTGGATTCATCAGGCCGCCGATGCGGCCGAACCCGTGATCCTCAACGCCGGCGGTCTG
ACGCACACGTCGGTGGCACTGCGCGATGCCTGCGCGGAGCTGAGCGCTCCGCTGATCGAG
GTGCATATCTCCAACGTGCATGCGCGTGAGGAGTTCCGCCGCCACTCCATCCTCAGCCCC
ATCGCGACCGGGGTGATCGTCGGGCTCGGCATCCAGGGCTACCTGCTGGCCCTGCGGTAC
CTAGCTGAGCATGTCGGGACGTGA
PF01220
DHquinase_II
function
lyase activity
function
carbon-oxygen lyase activity
function
hydro-lyase activity
function
3-dehydroquinate dehydratase activity
function
catalytic activity
process
metabolism
process
cellular metabolism
process
amino acid metabolism
process
amino acid and derivative metabolism
process
amino acid biosynthesis
process
aromatic amino acid family biosynthesis
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object