Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08485"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), whis is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.
Quinic Acids and Derivatives
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Cyclic Alcohols and Derivatives
Benzene and Substituted Derivatives
Alpha Hydroxy Acids and Derivatives
Tertiary Alcohols
Secondary Alcohols
1,2-Diols
Enolates
Carboxylic Acids
Polyamines
Thioethers
hydroxy acid
benzene
alpha-hydroxy acid
tertiary alcohol
polyol
1,2-diol
secondary alcohol
enolate
polyamine
carboxylic acid
carboxylic acid derivative
thioether
logP
1.8
ALOGPS
logS
-3.6
ALOGPS
Water Solubility
8.93e-02 g/l
ALOGPS
logP
2.11
ChemAxon
IUPAC Name
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid
ChemAxon
Traditional IUPAC Name
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid
ChemAxon
Molecular Weight
358.408
ChemAxon
Monoisotopic Weight
358.087494376
ChemAxon
SMILES
[H][C@@]1(O)C[C@@](O)(C=C(C2=CC=CC(SC3=CC=CC=C3)=C2)[C@@]1([H])O)C(O)=O
ChemAxon
Molecular Formula
C19H18O5S
ChemAxon
InChI
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
ChemAxon
InChIKey
InChIKey=QMNMNSINKIFYBV-LMMKCTJWSA-N
ChemAxon
Polar Surface Area (PSA)
97.99
ChemAxon
Refractivity
96.26
ChemAxon
Polarizability
36.7
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
3.29
ChemAxon
pKa (strongest basic)
-3.2
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
16058682
PubChem Substance
99444956
ChemSpider
17218400
PDB
RP4
BE0001769
3-dehydroquinate dehydratase
Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
# 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
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
carbon-oxygen lyase activity
function
hydro-lyase activity
function
3-dehydroquinate dehydratase activity
function
catalytic activity
function
lyase activity
process
amino acid and derivative metabolism
process
amino acid biosynthesis
process
aromatic amino acid family biosynthesis
process
physiological process
process
metabolism
process
cellular metabolism
process
amino acid metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object