You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (24)transporters (1) Show 25 proteins XML

enzymes (24)transporters (1) Show 25 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:54 UTC

HMDB ID

HMDB0015242

Secondary Accession Numbers

HMDB15242

Metabolite Identification

Common Name

Miconazole

Description

Miconazole is only found in individuals that have used or taken this drug. It is an imidazole antifungal agent that is used topically and by intravenous infusion. [PubChem]Miconazole interacts with 14-α demethylase, a cytochrome P-450 enzyme necessary to convert lanosterol to ergosterol. As ergosterol is an essential component of the fungal cell membrane, inhibition of its synthesis results in increased cellular permeability causing leakage of cellular contents. Miconazole may also inhibit endogenous respiration, interact with membrane phospholipids, inhibit the transformation of yeasts to mycelial forms, inhibit purine uptake, and impair triglyceride and/or phospholipid biosynthesis.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0015242
     RDKit          3D
Miconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.9287   -1.4494   -0.7107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.1565   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -2.2037   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.0327   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.7994   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.3967    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.4843   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.3429    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.7709    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.4814    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -2.1610   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -3.0502   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.8721    0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -1.9329    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    1.4990    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.8823   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.1246   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0156   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    5.6304   -1.4203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    3.6687    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    2.4554    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    2.1024    2.6832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2671   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.8589   -0.1095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.1060   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -3.1924   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -2.9358   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -1.5657    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.0921    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    0.6086    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.3893    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.4703    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.9451   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -3.7414   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -1.6030    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.2123   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    3.4729   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.3355    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.9594   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 14 10  1  0
 21 15  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 25 39  1  0
M  END

1110
  Mrv0541 02231215152D          

 25 27  0  0  1  0            999 V2000
    3.7934   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    2.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015242

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

> <INCHI_KEY>
BYBLEWFAAKGYCD-UHFFFAOYSA-N

> <FORMULA>
C18H14Cl4N2O

> <MOLECULAR_WEIGHT>
416.129

> <EXACT_MASS>
413.986023908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54459918917317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.956368360333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901565906

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
103.06760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miconazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015242
     RDKit          3D
Miconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.9287   -1.4494   -0.7107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.1565   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -2.2037   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.0327   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.7994   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.3967    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.4843   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.3429    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.7709    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.4814    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -2.1610   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -3.0502   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.8721    0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -1.9329    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    1.4990    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.8823   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.1246   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0156   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    5.6304   -1.4203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    3.6687    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    2.4554    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    2.1024    2.6832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2671   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.8589   -0.1095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.1060   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -3.1924   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -2.9358   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -1.5657    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.0921    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    0.6086    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.3893    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.4703    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.9451   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -3.7414   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -1.6030    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.2123   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    3.4729   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.3355    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.9594   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 14 10  1  0
 21 15  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 25 39  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1110                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       7.081  -1.155   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       9.748  -5.775   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       8.415   5.775   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       3.080   5.775   0.000  0.00  0.00          Cl+0
HETATM    5  O   UNK     0       8.415   1.155   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.082   2.695   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      11.852   5.065   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   3.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.836   3.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.328   3.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415  -3.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748  -4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.312   5.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081   5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.747   2.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.747   5.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   5.005   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   21                                                            
CONECT    4   25                                                            
CONECT    5    8   11                                                       
CONECT    6    9   15   16                                                  
CONECT    7   16   20                                                       
CONECT    8    5    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    8   12   13                                                  
CONECT   11    5   14                                                       
CONECT   12    1   10   17                                                  
CONECT   13   10   18                                                       
CONECT   14   11   21   22                                                  
CONECT   15    6   20                                                       
CONECT   16    6    7                                                       
CONECT   17   12   19                                                       
CONECT   18   13   19                                                       
CONECT   19    2   17   18                                                  
CONECT   20    7   15                                                       
CONECT   21    3   14   23                                                  
CONECT   22   14   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   25                                                       
CONECT   25    4   23   24                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0243689
HETATM    1 CL1  UNL     1       6.933  -0.780   1.038  1.00  0.00          CL  
HETATM    2  C1  UNL     1       5.227  -0.409   0.722  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.256  -0.968   1.509  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.922  -0.749   1.276  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.478   0.081   0.206  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.084   0.534   0.196  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.252  -0.332  -0.532  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.079  -0.128  -0.126  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.105  -1.111  -0.250  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.134  -2.390   0.365  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.616  -3.576  -0.102  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.960  -4.586   0.762  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.662  -4.068   1.732  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.784  -2.729   1.511  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.587   1.286  -0.354  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.154   1.987   0.715  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.511   3.313   0.564  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.330   3.980  -0.586  1.00  0.00           C  
HETATM   19 CL2  UNL     1      -2.748   5.666  -0.837  1.00  0.00          CL  
HETATM   20  C15 UNL     1      -1.753   3.297  -1.684  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.410   1.950  -1.495  1.00  0.00           C  
HETATM   22 CL3  UNL     1      -0.732   1.088  -2.852  1.00  0.00          CL  
HETATM   23  C17 UNL     1       3.526   0.610  -0.540  1.00  0.00           C  
HETATM   24 CL4  UNL     1       3.025   1.603  -1.952  1.00  0.00          CL  
HETATM   25  C18 UNL     1       4.873   0.397  -0.322  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.619  -1.590   2.371  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.149  -1.183   1.938  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.680   0.521   1.269  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.007   1.541  -0.155  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.856   0.054   1.020  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.220  -1.393  -1.375  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.106  -0.638   0.025  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.058  -3.582  -1.010  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.648  -5.638   0.662  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.330  -2.050   2.133  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.302   1.481   1.664  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.941   3.846   1.436  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.627   3.802  -2.608  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.622   0.865  -0.985  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   25
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6   23
CONECT    6    7   28   29
CONECT    7    8
CONECT    8    9   15   30
CONECT    9   10   31   32
CONECT   10   11   14
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14
CONECT   14   35
CONECT   15   16   16   21
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   20
CONECT   20   21   21   38
CONECT   21   22
CONECT   23   24   25   25
CONECT   25   39
END

HMDB0015242
     RDKit          3D
Miconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.9287   -1.4494   -0.7107 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1780   -1.1565   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -2.2037   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -2.0327   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.7994   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.3967    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.4843   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    0.3429    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.7709    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.4814    0.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -2.1610   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -3.0502   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -2.8721    0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -1.9329    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    1.4990    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.8823   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    3.1246   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    4.0156   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    5.6304   -1.4203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    3.6687    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    2.4554    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    2.1024    2.6832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2671   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.8589   -0.1095 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.1060   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -3.1924   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -2.9358   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -1.5657    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.0921    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    0.6086    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.3893    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.4703    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.9451   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -3.7414   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -1.6030    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409    1.2123   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    3.4729   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.3355    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.9594   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 14 10  1  0
 21 15  1  0
  3 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Monistat	Kegg
Oravig	Kegg
MCZ	HMDB
Dactarin	HMDB
Esteve brand OF miconazole	HMDB
Janssen-cilag brand OF miconazole	HMDB
Miconazole nitrate	HMDB
Johnston and johnston brand OF miconazole nitrate	HMDB
Miconazole esteve brand	HMDB
Janssen cilag brand OF miconazole	HMDB
Brentan	HMDB
Miconasil nitrate	HMDB
Miconazole janssen-cilag brand	HMDB
Nitrate, miconasil	HMDB
Nitrate, miconazole	HMDB
Miconazole	MeSH

Chemical Formula

C₁₈H₁₄Cl₄N₂O

Average Molecular Weight

416.129

Monoisotopic Molecular Weight

413.986023908

IUPAC Name

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole

Traditional Name

miconazole

CAS Registry Number

22916-47-8

SMILES

ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

InChI Key

BYBLEWFAAKGYCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Imidazole
Azole
Heteroaromatic compound
Ether
Dialkyl ether
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:82892 )
ether (CHEBI:82892 )
dichlorobenzene (CHEBI:82892 )
a small molecule (CPD-4501 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	159 - 163 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00076 g/L	Not Available
LogP	6.1	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	189.427	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000828

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00076 g/L	ALOGPS
logP	5.86	ALOGPS
logP	5.96	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.07 m³·mol⁻¹	ChemAxon
Polarizability	39.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.602	30932474
DeepCCS	[M-H]-	188.244	30932474
DeepCCS	[M-2H]-	222.261	30932474
DeepCCS	[M+Na]+	198.52	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.5	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	173.3	32859911
AllCCS	[M+HCOO]-	172.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Miconazole	ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	4205.2	Standard polar	33892256
Miconazole	ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	2975.0	Standard non polar	33892256
Miconazole	ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1	3023.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Miconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9233000000-cf671d00eb6cf2e83a70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Miconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0bt9-4900000000-3f143064c2acde7e15a4	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole LC-ESI-qTof , Positive-QTOF	splash10-02t9-0501900000-40f5928152d84e02deef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole LC-ESI-qTof , Positive-QTOF	splash10-015c-4900000000-628ede89a2ff3a714388	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole , positive-QTOF	splash10-02t9-0501900000-40f5928152d84e02deef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole , positive-QTOF	splash10-0bt9-2900000000-1921b08c2de7bbf0624d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole LC-ESI-QFT , positive-QTOF	splash10-0bt9-0900500000-1a5805da9606edbe7e9a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole 35V, Positive-QTOF	splash10-0bt9-0900500000-c890bda85d3a2b7105a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole 30V, Positive-QTOF	splash10-014r-0900000000-190edb871f246002e528	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole 50V, Positive-QTOF	splash10-014i-0900000000-205437c234d274556334	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole 20V, Positive-QTOF	splash10-014r-0900000000-88ad1ad97a03f81cb62b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Miconazole 40V, Positive-QTOF	splash10-014i-0900000000-47bdad19f51fe408503d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 10V, Positive-QTOF	splash10-03di-0010900000-fdb45193fda5b55b51fb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 20V, Positive-QTOF	splash10-029i-8196600000-0688ca27d69a2b799e4e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 40V, Positive-QTOF	splash10-014i-9231000000-36d36a480a365220e479	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 10V, Negative-QTOF	splash10-03di-1001900000-6bf34660d27cb9682f77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 20V, Negative-QTOF	splash10-014i-9001100000-646beb070226cf30103f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 40V, Negative-QTOF	splash10-014l-9200000000-cddc446725179619915f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 10V, Positive-QTOF	splash10-03di-0000900000-0d807dba101c997f9733	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 20V, Positive-QTOF	splash10-03di-1311900000-70dc1f7ee3a9b86b7cc1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 40V, Positive-QTOF	splash10-066r-9730000000-751a82e89fec83a5cf3f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 10V, Negative-QTOF	splash10-000i-1190300000-1eb2f0eb6c1eb7c48f10	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 20V, Negative-QTOF	splash10-001i-9200000000-39ed9c2c276ae71cec93	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Miconazole 40V, Negative-QTOF	splash10-0159-9110000000-449b67e2d6c705113bcd	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01110	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01110	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01110

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4044

KEGG Compound ID

C08070

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Miconazole

METLIN ID

Not Available

PubChem Compound

4189

PDB ID

Not Available

ChEBI ID

82892

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 11B1, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Has steroid 11-beta-hydroxylase activity. In addition to this activity, the 18 or 19-hydroxylation of steroids and the aromatization of androstendione to estrone have also been ascribed to cytochrome P450 XIB.
Gene Name:: CYP11B1
Uniprot ID:: P15538
Molecular weight:: 57572.44

References

Enzyme Details

2. Nitric oxide synthase, inducible

General function:: Involved in oxidoreductase activity
Specific function:: Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions. Also has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such COX2.
Gene Name:: NOS2
Uniprot ID:: P35228
Molecular weight:: 131116.3

References

Enzyme Details

3. Nitric oxide synthase, endothelial

General function:: Involved in oxidoreductase activity
Specific function:: Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets. Isoform eNOS13C: Lacks eNOS activity, dominant-negative form that may down-regulate eNOS activity by forming heterodimers with isoform 1.
Gene Name:: NOS3
Uniprot ID:: P29474
Molecular weight:: 133273.59

References

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

Enzyme Details

5. Cytochrome P450 2C9

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Enzyme Details

6. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Enzyme Details

7. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Enzyme Details

8. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Enzyme Details

9. Cytochrome P450 2B6

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

References

Enzyme Details

10. Cytochrome P450 1A2

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Showing metabocard for Miconazole (HMDB0015242)

MOL for HMDB0015242 (Miconazole)

3D MOL for HMDB0015242 (Miconazole)

3D SDF for HMDB0015242 (Miconazole)

3D-SDF for HMDB0015242 (Miconazole)

PDB for HMDB0015242 (Miconazole)

3D PDB for HMDB0015242 (Miconazole)

SMILES for HMDB0015242 (Miconazole)

INCHI for HMDB0015242 (Miconazole)

Structure for HMDB0015242 (Miconazole)

3D Structure for HMDB0015242 (Miconazole)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References

Transporters

References