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Showing metabocard for Chlorphenesin (HMDB0014994)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2023-02-21 17:18:21 UTC
HMDB IDHMDB0014994
Secondary Accession Numbers
  • HMDB14994
Metabolite Identification
Common NameChlorphenesin
DescriptionChlorphenesin, also known as clorfenesina or p-chlorophenyl, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Chlorphenesin is a drug which is used, along with rest and physical therapy, to treat injuries and other painful muscular conditions. investigated for use in trigeminal neuralgia (tic douloureux), a neuropathic disorder characterized by severe facial pain. was investigated as a modulator of histamine release. Chlorphenesin is only found in individuals that have used or taken this drug. The mechanism of action of chlorphenesin is not well defined, and its effects are measured mainly by subjective responses. Chlorphenesin is an extremely weak basic (essentially neutral) compound (based on its pKa). Its mode of action is unknown. Chlorphenesin is a potentially toxic compound. Chlorphenesin is a muscle relaxant. It is a centrally acting muscle relaxant. It blocks nerve impulses (or pain sensations) that are sent to the brain.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014994 (Chlorphenesin)

856
  Mrv0541 02231215032D          

 13 13  0  0  1  0            999 V2000
    2.3645   -3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014994 (Chlorphenesin)

HMDB0014994
     RDKit          3D
Chlorphenesin
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.1099   -0.3916    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.5736   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.5862    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    1.5412   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.8041   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.0262    0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -0.6415    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.1234    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -0.8028    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -0.0114   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.3771   -0.5354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4459   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.1488   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.0756    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.3281   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.5876   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    0.8577    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    2.4381   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -1.5309    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -1.1200   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.7609    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.1904    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    1.0692   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    0.5255   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0014994 (Chlorphenesin)

856
  Mrv0541 02231215032D          

 13 13  0  0  1  0            999 V2000
    2.3645   -3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014994

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

> <INCHI_KEY>
MXOAEAUPQDYUQM-UHFFFAOYSA-N

> <FORMULA>
C9H11ClO3

> <MOLECULAR_WEIGHT>
202.635

> <EXACT_MASS>
202.039671925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.104499702005157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.0991822726666667

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425998831763

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624307810791905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686164080737774

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
49.58080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphenesin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014994 (Chlorphenesin)

HMDB0014994
     RDKit          3D
Chlorphenesin
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.1099   -0.3916    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.5736   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.5862    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    1.5412   -0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.8041   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.0262    0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -0.6415    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.1234    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -0.8028    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -0.0114   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    0.3771   -0.5354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4459   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.1488   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.0756    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.3281   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.5876   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    0.8577    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    2.4381   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -1.5309    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -1.1200   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.7609    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.1904    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    1.0692   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    0.5255   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0014994 (Chlorphenesin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 856                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.414  -5.629   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       4.414   0.531   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.414   3.611   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.081   5.151   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.747   2.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   1.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.009   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -1.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747  -3.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -3.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -4.089   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    6    8                                                       
CONECT    3    5                                                            
CONECT    4    7                                                            
CONECT    5    3    6    7                                                  
CONECT    6    2    5                                                       
CONECT    7    4    5                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13                                                       
CONECT   13    1   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0014994 (Chlorphenesin)

COMPND    HMDB0014994
HETATM    1  O1  UNL     1      -4.110  -0.392   0.056  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.314   0.574  -0.532  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.909   0.586   0.112  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.182   1.541  -0.498  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.373  -0.804  -0.046  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.143  -1.026   0.421  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.100  -0.641   0.107  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.114  -1.123   0.977  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.416  -0.803   0.758  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.828  -0.011  -0.292  1.00  0.00           C  
HETATM   11 CL1  UNL     1       5.519   0.377  -0.535  1.00  0.00          CL  
HETATM   12  C8  UNL     1       2.835   0.446  -1.125  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.485   0.149  -0.949  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.336  -0.076   0.969  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.229   0.328  -1.611  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.748   1.588  -0.453  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.044   0.858   1.193  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.215   2.438  -0.133  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.084  -1.531   0.498  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.533  -1.120  -1.126  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.841  -1.761   1.834  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.181  -1.190   1.448  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.135   1.069  -1.957  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.768   0.526  -1.679  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   12
CONECT   12   13   13   23
CONECT   13   24
END
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SMILES for HMDB0014994 (Chlorphenesin)

OCC(O)COC1=CC=C(Cl)C=C1
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INCHI for HMDB0014994 (Chlorphenesin)

InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(4-Chlorophenoxy)-1,2-propanediolChEBI
3-(p-Chlorophenoxy)-1,2-propanediolChEBI
3-(p-Chlorophenoxy)propane-1,2-diolChEBI
ChlorphenesineChEBI
ChlorphenesinumChEBI
ClorfenesinaChEBI
Glycerol alpha-p-chlorophenyl etherChEBI
p-Chlorophenyl-alpha-glyceryl etherChEBI
Glycerol a-p-chlorophenyl etherGenerator
Glycerol α-p-chlorophenyl etherGenerator
p-Chlorophenyl-a-glyceryl etherGenerator
p-Chlorophenyl-α-glyceryl etherGenerator
alpha-Glyceryl etherHMDB
ChlorophenesinHMDB
p-ChlorophenylHMDB
p-Chlorophenyl glyceryl etherHMDB
Chemical FormulaC9H11ClO3
Average Molecular Weight202.635
Monoisotopic Molecular Weight202.039671925
IUPAC Name3-(4-chlorophenoxy)propane-1,2-diol
Traditional Namechlorphenesin
CAS Registry Number104-29-0
SMILES
OCC(O)COC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
InChI KeyMXOAEAUPQDYUQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • 1,2-diol
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point78 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility10.4 g/LNot Available
LogP1.2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00856 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00856 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00856
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7411
KEGG Compound IDC07928
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorphenesin
METLIN IDNot Available
PubChem Compound7697
PDB IDNot Available
ChEBI ID3642
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Dalessio DJ: Medical treatment of the major neuralgias. Semin Neurol. 1988 Dec;8(4):286-90. [PubMed:3074423 ]
  2. Malley A, Baecher L: Inhibition of histamine and SRS-A from monkey lung tissue by chlorophenesin. J Immunol. 1971 Aug;107(2):586-8. [PubMed:4105542 ]
  3. Kurachi M, Aihara H: Effect of a muscle relaxant, chlorphenesin carbamate, on the spinal neurons of rats. Jpn J Pharmacol. 1984 Sep;36(1):7-13. [PubMed:6503049 ]
  4. GASSER R: [Two new acaricides of the bi-(pchlorophenyl)-carbinol group]. Experientia. 1952 Feb 15;8(2):65-7. [PubMed:14945408 ]
  5. Modha J, Datta N, Parekh H: Synthesis and biological evaluation of some new 3 ,4-dihydropyrimidin-4-ones. Farmaco. 2001 Sep;56(9):641-6. [PubMed:11680807 ]
  6. Burnett R: DDT residues: distribution of concentrations in Emerita analoga (stimpson) along coastal California. Science. 1971 Nov 5;174(4009):606-8. [PubMed:5114825 ]

Enzymes

Enzyme Details
1. Xanthine dehydrogenase/oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:
XDH
Uniprot ID:
P47989
Molecular weight:
146422.99
References
  1. Springer RH, Dimmitt MK, Novinson T, O'Brien DE, Robins RK, Simon LN, Miller JP: Synthesis and enzymic activity of some novel xanthine oxidase inhibitors. 3-Substituted 5,7-dihydroxypyrazolo(1,5-alpha)pyrimidines. J Med Chem. 1976 Feb;19(2):291-6. [PubMed:2778 ]
Enzyme Details
2. Cholinesterase
General function:
Involved in carboxylesterase activity
Specific function:
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:
BCHE
Uniprot ID:
P06276
Molecular weight:
68417.575
References
  1. Westlake GE, Bunyan PJ, Stanley PI, Walker CH: The effects of 1,1-di(p-chlorophenyl)-2-chloroethylene on plasma enzymes and blood constituents in the Japanese quail. Chem Biol Interact. 1979 May;25(2-3):197-210. [PubMed:466732 ]
Enzyme Details
3. Prostaglandin G/H synthase 2
General function:
Involved in peroxidase activity
Specific function:
Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:
PTGS2
Uniprot ID:
P35354
Molecular weight:
68995.625
References
  1. Fernandez P, Guillen MI, Gomar F, Aller E, Molina P, Alcaraz MJ: A novel cyclo-oxygenase-2 inhibitor modulates catabolic and antiinflammatory mediators in osteoarthritis. Biochem Pharmacol. 2004 Aug 1;68(3):417-21. [PubMed:15242808 ]
Enzyme Details
4. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Medina-Diaz IM, Arteaga-Illan G, de Leon MB, Cisneros B, Sierra-Santoyo A, Vega L, Gonzalez FJ, Elizondo G: Pregnane X receptor-dependent induction of the CYP3A4 gene by o,p'-1,1,1,-trichloro-2,2-bis (p-chlorophenyl)ethane. Drug Metab Dispos. 2007 Jan;35(1):95-102. Epub 2006 Oct 11. [PubMed:17035600 ]
  2. Petersen MS, Halling J, Damkier P, Nielsen F, Grandjean P, Weihe P, Brosen K: Polychlorinated biphenyl (PCB) induction of CYP3A4 enzyme activity in healthy Faroese adults. Toxicol Appl Pharmacol. 2007 Oct 15;224(2):202-6. Epub 2007 Jul 14. [PubMed:17692354 ]
Enzyme Details
5. Cytochrome P450 19A1
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:
CYP19A1
Uniprot ID:
P11511
Molecular weight:
57882.48
References
  1. Holloway AC, Stys KA, Foster WG: DDE-induced changes in aromatase activity in endometrial stromal cells in culture. Endocrine. 2005 Jun;27(1):45-50. [PubMed:16077170 ]
  2. Younglai EV, Holloway AC, Lim GE, Foster WG: Synergistic effects between FSH and 1,1-dichloro-2,2-bis(P-chlorophenyl)ethylene (P,P'-DDE) on human granulosa cell aromatase activity. Hum Reprod. 2004 May;19(5):1089-93. Epub 2004 Apr 7. [PubMed:15070871 ]