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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6)transporters (1) Show 7 proteins XML

enzymes (6)transporters (1) Show 7 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015539

Secondary Accession Numbers

HMDB15539

Metabolite Identification

Common Name

Lopinavir

Description

Lopinavir is only found in individuals that have used or taken this drug. It is an antiretroviral of the protease inhibitor class. It is marketed by Abbott as Kaletra, a co-formulation with a sub-therapeutic dose of ritonavir, as a component of combination therapy to treat HIV/AIDS.Lopinavir inhibits the HIV viral protease enzyme. This prevents cleavage of the gag-pol polyprotein and, therefore, improper viral assembly results. This subsequently results in non-infectious, immature viral particles.

Structure

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

1601
  Mrv0541 02231215352D          

 46 49  0  0  1  0            999 V2000
    5.9370   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
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  5 32  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  1  0  0  0  0
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 10  7  1  1  0  0  0
  7 17  1  0  0  0  0
 15  8  1  6  0  0  0
  8 27  1  0  0  0  0
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 43 46  1  0  0  0  0
M  END

HMDB0015539
     RDKit          3D
Lopinavir
 94 97  0  0  0  0  0  0  0  0999 V2000
    3.8491   -3.9941   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 94  1  0
M  END

1601
  Mrv0541 02231215352D          

 46 49  0  0  1  0            999 V2000
    5.9370   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1

> <INCHI_KEY>
KJHKTHWMRKYKJE-SUGCFTRWSA-N

> <FORMULA>
C37H48N4O5

> <MOLECULAR_WEIGHT>
628.8008

> <EXACT_MASS>
628.362470666

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19510804922831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.687642082666667

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97623170978601

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.392426040910603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5303767692993353

> <JCHEM_POLAR_SURFACE_AREA>
120

> <JCHEM_REFRACTIVITY>
179.3637

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lopinavir

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015539
     RDKit          3D
Lopinavir
 94 97  0  0  0  0  0  0  0  0999 V2000
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 29 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 36 80  1  6
 37 81  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1601                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.082  -0.770   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.750   3.850   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.415   5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.748  -1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.081  -3.080   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.082   5.390   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      12.416   1.540   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      11.082  -3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.748   7.700   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.750   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.750  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.416  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.083   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.416   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.416   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.416   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.750  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.415   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.082   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.417   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.750  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.748  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.751   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.417  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.083  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.416  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.415  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.085   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.751  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.085  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.083  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.416  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.750  -8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.748  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.748  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.414  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.080  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.081  -6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.080  -5.390   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   17                                                            
CONECT    3   21                                                            
CONECT    4   27                                                            
CONECT    5   32   39                                                       
CONECT    6   11   18   21                                                  
CONECT    7   10   17                                                       
CONECT    8   15   27                                                       
CONECT    9   21   24                                                       
CONECT   10    7   12   16                                                  
CONECT   11    6   14   17                                                  
CONECT   12   10   13                                                       
CONECT   13    1   12   15                                                  
CONECT   14   11   22   23                                                  
CONECT   15    8   13   20                                                  
CONECT   16   10   25                                                       
CONECT   17    2    7   11                                                  
CONECT   18    6   19                                                       
CONECT   19   18   24                                                       
CONECT   20   15   26                                                       
CONECT   21    3    6    9                                                  
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24    9   19                                                       
CONECT   25   16   28   29                                                  
CONECT   26   20   30   31                                                  
CONECT   27    4    8   32                                                  
CONECT   28   25   33                                                       
CONECT   29   25   34                                                       
CONECT   30   26   36                                                       
CONECT   31   26   37                                                       
CONECT   32    5   27                                                       
CONECT   33   28   35                                                       
CONECT   34   29   35                                                       
CONECT   35   33   34                                                       
CONECT   36   30   38                                                       
CONECT   37   31   38                                                       
CONECT   38   36   37                                                       
CONECT   39    5   40   41                                                  
CONECT   40   39   42   44                                                  
CONECT   41   39   43   45                                                  
CONECT   42   40   46                                                       
CONECT   43   41   46                                                       
CONECT   44   40                                                            
CONECT   45   41                                                            
CONECT   46   42   43                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0015539
HETATM    1  C1  UNL     1       3.849  -3.994  -0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.274  -3.577  -0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.216  -4.262   0.407  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.547  -3.966   0.264  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.918  -3.005  -0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.983  -2.344  -1.387  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.375  -1.290  -2.384  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.603  -2.609  -1.278  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.767  -1.899  -2.051  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.262  -0.649  -1.953  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.497  -0.303  -0.763  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.423  -1.053   0.215  1.00  0.00           O  
HETATM   13  N1  UNL     1       2.798   0.973  -0.748  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.023   1.303   0.445  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.493   2.593   1.032  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.399   3.760   0.153  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.452   4.044  -0.691  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.425   5.151  -1.540  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.321   5.974  -1.530  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.282   5.678  -0.686  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.292   4.569   0.173  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.550   1.293   0.062  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.348  -0.017  -0.488  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.314   1.324   1.291  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.761   1.331   1.029  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.517   1.311   2.401  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.126   2.465   3.215  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.783   3.702   3.116  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.391   4.761   3.904  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.350   4.648   4.810  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.706   3.440   4.911  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.099   2.372   4.118  1.00  0.00           C  
HETATM   33  N2  UNL     1      -2.292   0.369   0.139  1.00  0.00           N  
HETATM   34  C29 UNL     1      -3.377  -0.519   0.280  1.00  0.00           C  
HETATM   35  O4  UNL     1      -4.026  -0.534   1.351  1.00  0.00           O  
HETATM   36  C30 UNL     1      -3.726  -1.418  -0.842  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.562  -0.652  -1.887  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.920  -1.585  -2.998  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.721   0.041  -1.272  1.00  0.00           C  
HETATM   40  N3  UNL     1      -4.382  -2.634  -0.473  1.00  0.00           N  
HETATM   41  C34 UNL     1      -5.535  -2.785   0.358  1.00  0.00           C  
HETATM   42  C35 UNL     1      -6.353  -4.014   0.145  1.00  0.00           C  
HETATM   43  C36 UNL     1      -6.064  -4.745  -1.121  1.00  0.00           C  
HETATM   44  N4  UNL     1      -4.651  -4.929  -1.353  1.00  0.00           N  
HETATM   45  C37 UNL     1      -3.784  -3.874  -0.955  1.00  0.00           C  
HETATM   46  O5  UNL     1      -2.522  -3.994  -1.013  1.00  0.00           O  
HETATM   47  H1  UNL     1       3.742  -5.090  -0.401  1.00  0.00           H  
HETATM   48  H2  UNL     1       3.208  -3.498  -0.959  1.00  0.00           H  
HETATM   49  H3  UNL     1       3.518  -3.716   0.796  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.872  -5.018   1.113  1.00  0.00           H  
HETATM   51  H5  UNL     1       8.246  -4.526   0.891  1.00  0.00           H  
HETATM   52  H6  UNL     1       8.959  -2.757  -0.767  1.00  0.00           H  
HETATM   53  H7  UNL     1       8.344  -1.556  -2.882  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.634  -1.227  -3.192  1.00  0.00           H  
HETATM   55  H9  UNL     1       7.479  -0.292  -1.904  1.00  0.00           H  
HETATM   56  H10 UNL     1       5.098   0.156  -1.991  1.00  0.00           H  
HETATM   57  H11 UNL     1       3.663  -0.430  -2.900  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.885   1.574  -1.573  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.164   0.510   1.187  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.914   2.768   1.984  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.541   2.411   1.393  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.348   3.445  -0.753  1.00  0.00           H  
HETATM   63  H17 UNL     1       4.266   5.372  -2.206  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.286   6.853  -2.195  1.00  0.00           H  
HETATM   65  H19 UNL     1       0.400   6.327  -0.668  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.426   4.406   0.810  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.327   2.016  -0.685  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.596   0.061  -1.457  1.00  0.00           H  
HETATM   69  H23 UNL     1       0.020   0.523   1.993  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.053   2.292   1.818  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.127   2.342   0.660  1.00  0.00           H  
HETATM   72  H26 UNL     1      -3.590   1.458   2.148  1.00  0.00           H  
HETATM   73  H27 UNL     1      -2.339   0.371   2.874  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.609   3.843   2.415  1.00  0.00           H  
HETATM   75  H29 UNL     1      -2.924   5.704   3.795  1.00  0.00           H  
HETATM   76  H30 UNL     1      -1.052   5.511   5.432  1.00  0.00           H  
HETATM   77  H31 UNL     1       0.110   3.359   5.622  1.00  0.00           H  
HETATM   78  H32 UNL     1      -0.531   1.448   4.265  1.00  0.00           H  
HETATM   79  H33 UNL     1      -1.811   0.308  -0.827  1.00  0.00           H  
HETATM   80  H34 UNL     1      -2.776  -1.628  -1.423  1.00  0.00           H  
HETATM   81  H35 UNL     1      -3.845   0.101  -2.330  1.00  0.00           H  
HETATM   82  H36 UNL     1      -5.899  -2.108  -2.845  1.00  0.00           H  
HETATM   83  H37 UNL     1      -4.106  -2.311  -3.157  1.00  0.00           H  
HETATM   84  H38 UNL     1      -5.031  -1.010  -3.950  1.00  0.00           H  
HETATM   85  H39 UNL     1      -5.857   1.053  -1.771  1.00  0.00           H  
HETATM   86  H40 UNL     1      -6.652  -0.554  -1.456  1.00  0.00           H  
HETATM   87  H41 UNL     1      -5.554   0.241  -0.199  1.00  0.00           H  
HETATM   88  H42 UNL     1      -5.106  -2.893   1.415  1.00  0.00           H  
HETATM   89  H43 UNL     1      -6.219  -1.926   0.407  1.00  0.00           H  
HETATM   90  H44 UNL     1      -7.464  -3.792   0.151  1.00  0.00           H  
HETATM   91  H45 UNL     1      -6.232  -4.778   0.973  1.00  0.00           H  
HETATM   92  H46 UNL     1      -6.541  -4.225  -1.979  1.00  0.00           H  
HETATM   93  H47 UNL     1      -6.558  -5.759  -1.038  1.00  0.00           H  
HETATM   94  H48 UNL     1      -4.303  -5.810  -1.795  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    8
CONECT    3    4   50
CONECT    4    5    5   51
CONECT    5    6   52
CONECT    6    7    8    8
CONECT    7   53   54   55
CONECT    8    9
CONECT    9   10
CONECT   10   11   56   57
CONECT   11   12   12   13
CONECT   13   14   58
CONECT   14   15   22   59
CONECT   15   16   60   61
CONECT   16   17   17   21
CONECT   17   18   62
CONECT   18   19   19   63
CONECT   19   20   64
CONECT   20   21   21   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   69   70
CONECT   25   26   33   71
CONECT   26   27   72   73
CONECT   27   28   28   32
CONECT   28   29   74
CONECT   29   30   30   75
CONECT   30   31   76
CONECT   31   32   32   77
CONECT   32   78
CONECT   33   34   79
CONECT   34   35   35   36
CONECT   36   37   40   80
CONECT   37   38   39   81
CONECT   38   82   83   84
CONECT   39   85   86   87
CONECT   40   41   45
CONECT   41   42   88   89
CONECT   42   43   90   91
CONECT   43   44   92   93
CONECT   44   45   94
CONECT   45   46   46
END

HMDB0015539
     RDKit          3D
Lopinavir
 94 97  0  0  0  0  0  0  0  0999 V2000
    3.8491   -3.9941   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -3.5766   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -4.2624    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -3.9660    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -3.0049   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -2.3440   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -1.2896   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -2.6092   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.8987   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -0.6490   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -0.3027   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -1.0532    0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.9735   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.3032    0.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4926    2.5930    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    3.7595    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    4.0443   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    5.1513   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    5.9740   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    5.6777   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    4.5688    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    1.2928    0.0616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3476   -0.0168   -0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    1.3236    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.3311    1.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5166    1.3113    2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    2.4646    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    3.7015    3.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    4.7615    3.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    4.6485    4.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    3.4405    4.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    2.3718    4.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    0.3687    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5191    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.5344    1.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.4181   -0.8423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5621   -0.6520   -1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -1.5854   -2.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    0.0412   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -2.6343   -0.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352   -2.7846    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -4.0142    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -4.7448   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510   -4.9295   -1.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -3.8742   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -3.9938   -1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -5.0901   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -3.4978   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -3.7163    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -5.0175    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   -4.5261    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592   -2.7574   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443   -1.5559   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -1.2265   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.2918   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    0.1562   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -0.4299   -2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    1.5735   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    0.5098    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.7680    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    2.4106    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    3.4447   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    5.3721   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    6.8531   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000    6.3267   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    4.4064    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    2.0161   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    0.0606   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    0.5232    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    2.2923    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    2.3415    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    1.4576    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.3708    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    3.8430    2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    5.7044    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    5.5109    5.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    3.3593    5.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    1.4482    4.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.3080   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -1.6281   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.1009   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -2.1079   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -2.3105   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -1.0105   -3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.0533   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524   -0.5542   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    0.2406   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -2.8931    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190   -1.9258    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4642   -3.7920    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324   -4.7781    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -4.2247   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582   -5.7587   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -5.8101   -1.7954 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaletra	HMDB
ABT-378a-157378-0a-157378.0	HMDB
ABT-378	HMDB
LPV	HMDB
378, ABT	HMDB
N-(4-(((2,6-Dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-alpha-(1-methylethyl)-2-oxo-1(2H)-pydrimidineacetamide	HMDB
ABT 378	HMDB

Chemical Formula

C₃₇H₄₈N₄O₅

Average Molecular Weight

628.8008

Monoisotopic Molecular Weight

628.362470666

IUPAC Name

(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

Traditional Name

lopinavir

CAS Registry Number

192725-17-0

SMILES

CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1

InChI Key

KJHKTHWMRKYKJE-SUGCFTRWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Amphetamine or derivatives
Phenoxy compound
Phenol ether
M-xylene
Xylene
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
1,3-diazinane
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Pyrimidine
Secondary alcohol
Secondary carboxylic acid amide
Urea
Carboxamide group
Carbonic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dicarboxylic acid diamide (CHEBI:31781 )
amphetamines (CHEBI:31781 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015539)
Membrane (HMDB: HMDB0015539)

Source

Exogenous

Exogenous (HMDB: HMDB0015539)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0019 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	3.91	ALOGPS
logP	4.69	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	179.36 m³·mol⁻¹	ChemAxon
Polarizability	69.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.902	31661259
DarkChem	[M-H]-	230.391	31661259
DeepCCS	[M+H]+	248.341	30932474
DeepCCS	[M-H]-	246.516	30932474
DeepCCS	[M-2H]-	279.757	30932474
DeepCCS	[M+Na]+	253.947	30932474
AllCCS	[M+H]+	250.2	32859911
AllCCS	[M+H-H2O]+	249.1	32859911
AllCCS	[M+NH4]+	251.3	32859911
AllCCS	[M+Na]+	251.6	32859911
AllCCS	[M-H]-	239.9	32859911
AllCCS	[M+Na-2H]-	243.5	32859911
AllCCS	[M+HCOO]-	247.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lopinavir	CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1	5382.0	Standard polar	33892256
Lopinavir	CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1	3972.8	Standard non polar	33892256
Lopinavir	CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1	4999.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lopinavir,1TMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C	4774.8	Semi standard non polar	33892256
Lopinavir,1TMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O	4623.5	Semi standard non polar	33892256
Lopinavir,1TMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C	4710.0	Semi standard non polar	33892256
Lopinavir,1TMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C	4676.4	Semi standard non polar	33892256
Lopinavir,2TMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C)[Si](C)(C)C	4683.1	Semi standard non polar	33892256
Lopinavir,2TMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C)[Si](C)(C)C	4065.9	Standard non polar	33892256
Lopinavir,2TMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C)[Si](C)(C)C	6275.9	Standard polar	33892256
Lopinavir,2TMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C	4667.1	Semi standard non polar	33892256
Lopinavir,2TMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C	3988.2	Standard non polar	33892256
Lopinavir,2TMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C	6250.0	Standard polar	33892256
Lopinavir,2TMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C	4613.1	Semi standard non polar	33892256
Lopinavir,2TMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C	4076.3	Standard non polar	33892256
Lopinavir,2TMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C	6158.3	Standard polar	33892256
Lopinavir,2TMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C	4493.7	Semi standard non polar	33892256
Lopinavir,2TMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C	4148.8	Standard non polar	33892256
Lopinavir,2TMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C	6259.2	Standard polar	33892256
Lopinavir,2TMS,isomer #5	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C	4547.7	Semi standard non polar	33892256
Lopinavir,2TMS,isomer #5	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C	4120.5	Standard non polar	33892256
Lopinavir,2TMS,isomer #5	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C	6262.8	Standard polar	33892256
Lopinavir,2TMS,isomer #6	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)[Si](C)(C)C	4606.3	Semi standard non polar	33892256
Lopinavir,2TMS,isomer #6	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)[Si](C)(C)C	4043.9	Standard non polar	33892256
Lopinavir,2TMS,isomer #6	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)[Si](C)(C)C	6350.3	Standard polar	33892256
Lopinavir,3TMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4628.6	Semi standard non polar	33892256
Lopinavir,3TMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4015.6	Standard non polar	33892256
Lopinavir,3TMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	5965.6	Standard polar	33892256
Lopinavir,3TMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C)[Si](C)(C)C	4550.7	Semi standard non polar	33892256
Lopinavir,3TMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C)[Si](C)(C)C	4094.0	Standard non polar	33892256
Lopinavir,3TMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)O[Si](C)(C)C)[Si](C)(C)C	5907.0	Standard polar	33892256
Lopinavir,3TMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)O[Si](C)(C)C	4556.6	Semi standard non polar	33892256
Lopinavir,3TMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)O[Si](C)(C)C	4075.7	Standard non polar	33892256
Lopinavir,3TMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)O[Si](C)(C)C	5897.5	Standard polar	33892256
Lopinavir,3TMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)[Si](C)(C)C	4478.1	Semi standard non polar	33892256
Lopinavir,3TMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)[Si](C)(C)C	4150.3	Standard non polar	33892256
Lopinavir,3TMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C)C1=O)[Si](C)(C)C)[Si](C)(C)C	6004.1	Standard polar	33892256
Lopinavir,1TBDMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C	4986.8	Semi standard non polar	33892256
Lopinavir,1TBDMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O	4871.0	Semi standard non polar	33892256
Lopinavir,1TBDMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C	4898.2	Semi standard non polar	33892256
Lopinavir,1TBDMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C	4859.1	Semi standard non polar	33892256
Lopinavir,2TBDMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5050.7	Semi standard non polar	33892256
Lopinavir,2TBDMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4373.1	Standard non polar	33892256
Lopinavir,2TBDMS,isomer #1	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6208.9	Standard polar	33892256
Lopinavir,2TBDMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5053.8	Semi standard non polar	33892256
Lopinavir,2TBDMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4313.2	Standard non polar	33892256
Lopinavir,2TBDMS,isomer #2	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6182.2	Standard polar	33892256
Lopinavir,2TBDMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C	5040.8	Semi standard non polar	33892256
Lopinavir,2TBDMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C	4315.1	Standard non polar	33892256
Lopinavir,2TBDMS,isomer #3	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)O[Si](C)(C)C(C)(C)C	6119.1	Standard polar	33892256
Lopinavir,2TBDMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4913.4	Semi standard non polar	33892256
Lopinavir,2TBDMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4359.1	Standard non polar	33892256
Lopinavir,2TBDMS,isomer #4	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	6201.4	Standard polar	33892256
Lopinavir,2TBDMS,isomer #5	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4971.0	Semi standard non polar	33892256
Lopinavir,2TBDMS,isomer #5	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4357.8	Standard non polar	33892256
Lopinavir,2TBDMS,isomer #5	CC1=CC=CC(C)=C1OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCN([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	6207.3	Standard polar	33892256
Lopinavir,2TBDMS,isomer #6	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4994.1	Semi standard non polar	33892256
Lopinavir,2TBDMS,isomer #6	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4351.2	Standard non polar	33892256
Lopinavir,2TBDMS,isomer #6	CC1=CC=CC(C)=C1OCC(=O)N([C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@H](CC1=CC=CC=C1)N(C(=O)[C@H](C(C)C)N1CCCNC1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6260.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (Non-derivatized) - 70eV, Positive	splash10-0feu-6925370000-713b224b442e85bb346b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lopinavir GC-MS ("Lopinavir,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lopinavir , positive-QTOF	splash10-0fb9-0119005000-e99616dc321beea979ae	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lopinavir , positive-QTOF	splash10-0532-1900601000-f85a252f1640f27563a8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lopinavir 50V, Positive-QTOF	splash10-0a4i-0900000000-3578e2c32c774a6e323f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lopinavir 10V, Positive-QTOF	splash10-004j-0000309000-34a01a3fe1b7908567ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lopinavir 20V, Positive-QTOF	splash10-000t-0500900000-b26acb5f91e9e55a6be5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lopinavir 40V, Positive-QTOF	splash10-0a4i-0900000000-b4ad3519debd6ec50066	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lopinavir 30V, Positive-QTOF	splash10-053r-0900400000-81442626229760ffe413	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 10V, Positive-QTOF	splash10-03fs-0210908000-054ffc2d70c7a928ed3e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 20V, Positive-QTOF	splash10-0bwa-0711911000-c9c5439ab7698ec8fd81	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 40V, Positive-QTOF	splash10-05ai-3940000000-e1de250134ecffc3ae81	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 10V, Negative-QTOF	splash10-004i-1600309000-a5fe821e3d663cb11961	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 20V, Negative-QTOF	splash10-00dl-4900101000-49d4f32903902eae73e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 40V, Negative-QTOF	splash10-0006-9400000000-2399e0947eb63c53c244	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 10V, Positive-QTOF	splash10-056r-0300659000-e86c051846f2ce85f44a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 20V, Positive-QTOF	splash10-0550-2900532000-9df9f0a93610394f84a1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 40V, Positive-QTOF	splash10-052k-4900100000-fa68120128333a757135	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 10V, Negative-QTOF	splash10-004i-0712669000-93271ad3fea09b7fa458	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 20V, Negative-QTOF	splash10-0a4r-5603950000-6e950fa2e516bd0177a4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lopinavir 40V, Negative-QTOF	splash10-01b9-5901100000-03be5213ed13f4696388	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 DB01601	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01601	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01601

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

83706

KEGG Compound ID

C12871

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lopinavir

METLIN ID

Not Available

PubChem Compound

92727

PDB ID

AB1

ChEBI ID

31781

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)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 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

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. 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

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. 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

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. 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

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

5. 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

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

6. 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

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

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

Vishnuvardhan D, Moltke LL, Richert C, Greenblatt DJ: Lopinavir: acute exposure inhibits P-glycoprotein; extended exposure induces P-glycoprotein. AIDS. 2003 May 2;17(7):1092-4. [PubMed:12700464 ]

Showing metabocard for Lopinavir (HMDB0015539)

MOL for HMDB0015539 (Lopinavir)

3D MOL for HMDB0015539 (Lopinavir)

3D SDF for HMDB0015539 (Lopinavir)

3D-SDF for HMDB0015539 (Lopinavir)

PDB for HMDB0015539 (Lopinavir)

3D PDB for HMDB0015539 (Lopinavir)

SMILES for HMDB0015539 (Lopinavir)

INCHI for HMDB0015539 (Lopinavir)

Structure for HMDB0015539 (Lopinavir)

3D Structure for HMDB0015539 (Lopinavir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

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Transporters

References