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Showing metabocard for Rifampin (HMDB0015179)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (14)transporters (11) Show 25 proteinsXML
enzymes (14)transporters (11) Show 25 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:53 UTC
HMDB IDHMDB0015179
Secondary Accession Numbers
  • HMDB15179
Metabolite Identification
Common NameRifampin
DescriptionA semisynthetic antibiotic produced from Streptomyces mediterranei. It has a broad antibacterial spectrum, including activity against several forms of Mycobacterium. In susceptible organisms it inhibits DNA-dependent RNA polymerase activity by forming a stable complex with the enzyme. It thus suppresses the initiation of RNA synthesis. Rifampin is bactericidal, and acts on both intracellular and extracellular organisms. (From Gilman et al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 9th ed, p1160)
Structure
Data?1582753267
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015179 (Rifampin)


  Mrv1652307191923542D          

 73 77  0  0  1  0            999 V2000
   10.6058    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243    6.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851    5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518    7.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    5.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3595    7.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2698    1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0188    6.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5158    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015179 (Rifampin)

HMDB0015179
     RDKit          3D
Rifampin
117121  0  0  0  0  0  0  0  0999 V2000
   -4.8087    5.3708   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    4.0619   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    3.2481   -0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8700    2.6496    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    2.4106   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4025   -1.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    4.3981   -0.7571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2759    5.6779   -1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    4.6646    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
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 58114  1  6
 59115  1  0
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 59117  1  0
M  END
Download

3D SDF for HMDB0015179 (Rifampin)


  Mrv1652307191923542D          

 73 77  0  0  1  0            999 V2000
   10.6058    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1243    6.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851    5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518    7.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    5.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    7.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1631    2.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1719    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003    1.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5407    7.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266    2.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1821    4.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    1.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9476    7.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    6.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    2.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540    2.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2302    5.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    3.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    4.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    5.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    1.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247    3.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    5.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015179

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=NN1CCN(C)CC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14-,22-13-,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

> <INCHI_KEY>
JQXXHWHPUNPDRT-XHVADFQNSA-N

> <FORMULA>
C43H58N4O12

> <MOLECULAR_WEIGHT>
822.9402

> <EXACT_MASS>
822.40512334

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.02174658101622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.2188723197462035

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.85111354160892

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6449523151065035

> <JCHEM_PKA_STRONGEST_BASIC>
15.131291836045648

> <JCHEM_POLAR_SURFACE_AREA>
223.63999999999993

> <JCHEM_REFRACTIVITY>
226.3379000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015179 (Rifampin)

HMDB0015179
     RDKit          3D
Rifampin
117121  0  0  0  0  0  0  0  0999 V2000
   -4.8087    5.3708   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015179 (Rifampin)

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0      19.797   2.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.766  -1.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.032  12.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.634   6.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.759   9.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.840   7.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.710  13.818   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.359  10.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.456   0.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.738  14.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.095   1.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.304   2.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.693   0.726   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.102  12.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.972   3.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.896   0.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.598   3.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.523   1.353   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.602  11.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.862   3.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.238   3.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.192   0.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.082  11.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.048   6.289   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.298   9.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.248   6.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.356  13.208   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.402   3.216   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.638  11.921   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.928   5.396   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.661   4.532   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.861   6.956   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.174   2.302   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.833   4.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.866   7.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.311   5.258   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.280   4.713   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.795   2.989   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.359  10.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.520   7.655   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.969   8.051   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.680   0.688   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.340   9.463   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      13.371   4.062   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      10.221   1.155   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      17.121   1.610   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      14.374   2.853   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      19.676  14.130   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.396   4.468   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      20.420   8.095   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.899   4.578   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.304   5.851   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.638   1.936   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.454   8.543   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.929  -0.731   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.867  13.638   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.349  10.691   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.462  11.624   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.807   9.192   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      15.644   2.732   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      18.639   1.504   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.798  -0.778   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.969  13.536   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.943  13.007   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.449   5.214   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      17.274   4.553   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      15.363  10.061   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      17.541   6.306   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.988   8.462   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      14.317  10.449   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      19.533   3.453   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      17.406   7.422   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      16.300   9.364   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   43                                                            
CONECT    9   46                                                            
CONECT   10   56                                                            
CONECT   11   12   13   60                                                  
CONECT   12   11   21   61                                                  
CONECT   13   11   22   62                                                  
CONECT   14   19   29   63                                                  
CONECT   15   17   46                                                       
CONECT   16   18   46                                                       
CONECT   17   15   47                                                       
CONECT   18   16   47                                                       
CONECT   19   14   57   64                                                  
CONECT   20   28   44   65                                                  
CONECT   21    1   12   34   66                                             
CONECT   22    2   13   42                                                  
CONECT   23    3   29   39   67                                             
CONECT   24    4   34   35   68                                             
CONECT   25    5   35   39   69                                             
CONECT   26    6   36   40                                                  
CONECT   27    7   48   58                                                  
CONECT   28   20   33   37                                                  
CONECT   29   14   23   56   70                                             
CONECT   30   31   32   37                                                  
CONECT   31   30   36   38                                                  
CONECT   32   30   40   41                                                  
CONECT   33   28   38   45                                                  
CONECT   34   21   24   49   71                                             
CONECT   35   24   25   50   72                                             
CONECT   36   26   31   51                                                  
CONECT   37   28   30   52                                                  
CONECT   38   31   33   53                                                  
CONECT   39   23   25   58   73                                             
CONECT   40   26   32   59                                                  
CONECT   41   32   43   54                                                  
CONECT   42   22   45   55                                                  
CONECT   43    8   41   57   59                                             
CONECT   44   20   47                                                       
CONECT   45   33   42                                                       
CONECT   46    9   15   16                                                  
CONECT   47   17   18   44                                                  
CONECT   48   27                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   41                                                            
CONECT   55   42                                                            
CONECT   56   10   29                                                       
CONECT   57   19   43                                                       
CONECT   58   27   39                                                       
CONECT   59   40   43                                                       
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   29                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   39                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END
Download

3D PDB for HMDB0015179 (Rifampin)

COMPND    HMDB0015179
HETATM    1  C1  UNL     1      -4.809   5.371  -0.551  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.801   4.062  -0.077  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.927   3.248  -0.742  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.870   2.650   0.154  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.670   2.411  -0.360  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.063   3.403  -1.042  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.170   4.398  -0.757  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.276   5.678  -1.480  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.304   4.665   0.674  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.142   3.437   1.220  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.319   2.825   2.384  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.358   3.433   3.204  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.313   1.637   2.639  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.156   1.033   3.810  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.311   1.082   1.832  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.828  -0.173   2.247  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.277  -0.629   3.412  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.829  -0.838   1.486  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.286  -0.242   0.359  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.386  -0.608  -0.594  1.00  0.00           C  
HETATM   21  N1  UNL     1       5.196  -1.556  -0.615  1.00  0.00           N  
HETATM   22  N2  UNL     1       6.180  -1.830  -1.519  1.00  0.00           N  
HETATM   23  C16 UNL     1       6.381  -0.994  -2.672  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.768  -1.313  -3.207  1.00  0.00           C  
HETATM   25  N3  UNL     1       8.696  -1.362  -2.089  1.00  0.00           N  
HETATM   26  C18 UNL     1       8.544  -0.170  -1.258  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.494  -2.566  -1.299  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.038  -2.989  -1.307  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.731   1.040  -0.032  1.00  0.00           C  
HETATM   30  O6  UNL     1       3.445   1.308  -1.221  1.00  0.00           O  
HETATM   31  C22 UNL     1       1.780   1.684   0.667  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.117   2.911   0.422  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.265   3.871  -0.650  1.00  0.00           C  
HETATM   34  O7  UNL     1       2.065   4.383  -1.448  1.00  0.00           O  
HETATM   35  N4  UNL     1       3.179  -2.150   2.028  1.00  0.00           N  
HETATM   36  C25 UNL     1       3.367  -3.301   1.635  1.00  0.00           C  
HETATM   37  O8  UNL     1       4.367  -4.104   2.319  1.00  0.00           O  
HETATM   38  C26 UNL     1       2.682  -3.941   0.537  1.00  0.00           C  
HETATM   39  C27 UNL     1       3.474  -4.406  -0.700  1.00  0.00           C  
HETATM   40  C28 UNL     1       1.364  -4.146   0.554  1.00  0.00           C  
HETATM   41  C29 UNL     1       0.479  -4.251   1.695  1.00  0.00           C  
HETATM   42  C30 UNL     1      -0.101  -3.300   2.388  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.148  -2.324   2.018  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.026  -2.012   3.245  1.00  0.00           C  
HETATM   45  C33 UNL     1      -2.099  -2.822   0.944  1.00  0.00           C  
HETATM   46  O9  UNL     1      -1.642  -4.034   0.449  1.00  0.00           O  
HETATM   47  C34 UNL     1      -2.323  -1.785  -0.129  1.00  0.00           C  
HETATM   48  C35 UNL     1      -2.269  -2.398  -1.503  1.00  0.00           C  
HETATM   49  C36 UNL     1      -3.678  -1.149   0.077  1.00  0.00           C  
HETATM   50  O10 UNL     1      -3.614  -0.422   1.285  1.00  0.00           O  
HETATM   51  C37 UNL     1      -4.166  -0.306  -1.051  1.00  0.00           C  
HETATM   52  C38 UNL     1      -5.167  -1.118  -1.846  1.00  0.00           C  
HETATM   53  C39 UNL     1      -4.902   0.940  -0.574  1.00  0.00           C  
HETATM   54  O11 UNL     1      -6.287   0.717  -0.473  1.00  0.00           O  
HETATM   55  C40 UNL     1      -6.895   0.778   0.766  1.00  0.00           C  
HETATM   56  C41 UNL     1      -8.358   0.546   0.902  1.00  0.00           C  
HETATM   57  O12 UNL     1      -6.256   1.028   1.818  1.00  0.00           O  
HETATM   58  C42 UNL     1      -4.661   2.129  -1.456  1.00  0.00           C  
HETATM   59  C43 UNL     1      -3.925   1.782  -2.705  1.00  0.00           C  
HETATM   60  H1  UNL     1      -3.804   5.833  -0.455  1.00  0.00           H  
HETATM   61  H2  UNL     1      -5.070   5.347  -1.627  1.00  0.00           H  
HETATM   62  H3  UNL     1      -5.541   5.952   0.058  1.00  0.00           H  
HETATM   63  H4  UNL     1      -3.421   3.860  -1.537  1.00  0.00           H  
HETATM   64  H5  UNL     1      -3.179   2.455   1.171  1.00  0.00           H  
HETATM   65  H6  UNL     1      -1.292   1.389  -0.163  1.00  0.00           H  
HETATM   66  H7  UNL     1      -0.383   6.567  -0.800  1.00  0.00           H  
HETATM   67  H8  UNL     1      -1.225   5.690  -2.093  1.00  0.00           H  
HETATM   68  H9  UNL     1       0.607   5.924  -2.119  1.00  0.00           H  
HETATM   69  H10 UNL     1      -1.009   3.738   4.215  1.00  0.00           H  
HETATM   70  H11 UNL     1      -1.815   4.317   2.740  1.00  0.00           H  
HETATM   71  H12 UNL     1      -2.160   2.666   3.402  1.00  0.00           H  
HETATM   72  H13 UNL     1      -0.852   1.403   4.388  1.00  0.00           H  
HETATM   73  H14 UNL     1       0.747  -0.633   4.148  1.00  0.00           H  
HETATM   74  H15 UNL     1       4.517   0.070  -1.457  1.00  0.00           H  
HETATM   75  H16 UNL     1       6.286   0.086  -2.425  1.00  0.00           H  
HETATM   76  H17 UNL     1       5.655  -1.214  -3.474  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.729  -2.312  -3.652  1.00  0.00           H  
HETATM   78  H19 UNL     1       8.119  -0.523  -3.898  1.00  0.00           H  
HETATM   79  H20 UNL     1       8.435   0.680  -1.942  1.00  0.00           H  
HETATM   80  H21 UNL     1       7.674  -0.229  -0.597  1.00  0.00           H  
HETATM   81  H22 UNL     1       9.514  -0.099  -0.693  1.00  0.00           H  
HETATM   82  H23 UNL     1       8.821  -2.333  -0.269  1.00  0.00           H  
HETATM   83  H24 UNL     1       9.086  -3.394  -1.714  1.00  0.00           H  
HETATM   84  H25 UNL     1       6.825  -3.738  -2.086  1.00  0.00           H  
HETATM   85  H26 UNL     1       6.833  -3.415  -0.315  1.00  0.00           H  
HETATM   86  H27 UNL     1       3.546   1.910  -1.906  1.00  0.00           H  
HETATM   87  H28 UNL     1       4.258  -4.299   3.288  1.00  0.00           H  
HETATM   88  H29 UNL     1       3.530  -3.626  -1.452  1.00  0.00           H  
HETATM   89  H30 UNL     1       4.489  -4.681  -0.376  1.00  0.00           H  
HETATM   90  H31 UNL     1       2.975  -5.319  -1.100  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.918  -4.260  -0.470  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.220  -5.306   2.083  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.228  -3.190   3.446  1.00  0.00           H  
HETATM   94  H35 UNL     1      -0.740  -1.330   1.726  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.047  -2.402   3.097  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.075  -0.952   3.480  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.623  -2.594   4.126  1.00  0.00           H  
HETATM   98  H39 UNL     1      -3.110  -3.064   1.382  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.870  -4.247  -0.466  1.00  0.00           H  
HETATM  100  H41 UNL     1      -1.545  -0.990  -0.101  1.00  0.00           H  
HETATM  101  H42 UNL     1      -1.227  -2.798  -1.696  1.00  0.00           H  
HETATM  102  H43 UNL     1      -3.058  -3.146  -1.697  1.00  0.00           H  
HETATM  103  H44 UNL     1      -2.382  -1.625  -2.300  1.00  0.00           H  
HETATM  104  H45 UNL     1      -4.404  -1.984   0.305  1.00  0.00           H  
HETATM  105  H46 UNL     1      -2.758   0.040   1.366  1.00  0.00           H  
HETATM  106  H47 UNL     1      -3.300   0.040  -1.632  1.00  0.00           H  
HETATM  107  H48 UNL     1      -6.098  -0.539  -2.081  1.00  0.00           H  
HETATM  108  H49 UNL     1      -4.698  -1.431  -2.779  1.00  0.00           H  
HETATM  109  H50 UNL     1      -5.528  -2.000  -1.251  1.00  0.00           H  
HETATM  110  H51 UNL     1      -4.514   1.119   0.454  1.00  0.00           H  
HETATM  111  H52 UNL     1      -8.913   1.329   0.322  1.00  0.00           H  
HETATM  112  H53 UNL     1      -8.702   0.651   1.943  1.00  0.00           H  
HETATM  113  H54 UNL     1      -8.569  -0.470   0.535  1.00  0.00           H  
HETATM  114  H55 UNL     1      -5.671   2.576  -1.702  1.00  0.00           H  
HETATM  115  H56 UNL     1      -2.813   1.761  -2.556  1.00  0.00           H  
HETATM  116  H57 UNL     1      -4.078   2.650  -3.422  1.00  0.00           H  
HETATM  117  H58 UNL     1      -4.289   0.877  -3.184  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4   58   63
CONECT    4    5    5   64
CONECT    5    6   65
CONECT    6    7
CONECT    7    8    9   33
CONECT    8   66   67   68
CONECT    9   10
CONECT   10   11   11   32
CONECT   11   12   13
CONECT   12   69   70   71
CONECT   13   14   15   15
CONECT   14   72
CONECT   15   16   31
CONECT   16   17   18   18
CONECT   17   73
CONECT   18   19   35
CONECT   19   20   29   29
CONECT   20   21   21   74
CONECT   21   22
CONECT   22   23   28
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   27
CONECT   26   79   80   81
CONECT   27   28   82   83
CONECT   28   84   85
CONECT   29   30   31
CONECT   30   86
CONECT   31   32   32
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   87
CONECT   38   39   40   40
CONECT   39   88   89   90
CONECT   40   41   91
CONECT   41   42   42   92
CONECT   42   43   93
CONECT   43   44   45   94
CONECT   44   95   96   97
CONECT   45   46   47   98
CONECT   46   99
CONECT   47   48   49  100
CONECT   48  101  102  103
CONECT   49   50   51  104
CONECT   50  105
CONECT   51   52   53  106
CONECT   52  107  108  109
CONECT   53   54   58  110
CONECT   54   55
CONECT   55   56   57   57
CONECT   56  111  112  113
CONECT   58   59  114
CONECT   59  115  116  117
END
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SMILES for HMDB0015179 (Rifampin)

[H]C(=NN1CCN(C)CC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O
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INCHI for HMDB0015179 (Rifampin)

InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14-,22-13-,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC43H58N4O12
Average Molecular Weight822.9402
Monoisotopic Molecular Weight822.40512334
IUPAC Name(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate
Traditional Name(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate
CAS Registry Number13292-46-1
SMILES
[H]C(=NN1CCN(C)CC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O
InChI Identifier
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14-,22-13-,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChI KeyJQXXHWHPUNPDRT-XHVADFQNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point183 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.041 g/LNot Available
LogP2.7Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.91ALOGPS
logP3.22ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)15.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area223.64 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity226.34 m³·mol⁻¹ChemAxon
Polarizability86.02 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+270.3630932474
DeepCCS[M-H]-268.63630932474
DeepCCS[M-2H]-303.46230932474
DeepCCS[M+Na]+277.07730932474
AllCCS[M+H]+281.232859911
AllCCS[M+H-H2O]+280.932859911
AllCCS[M+NH4]+281.532859911
AllCCS[M+Na]+281.632859911
AllCCS[M-H]-269.432859911
AllCCS[M+Na-2H]-275.132859911
AllCCS[M+HCOO]-281.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rifampin[H]C(=NN1CCN(C)CC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O7042.1Standard polar33892256
Rifampin[H]C(=NN1CCN(C)CC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O5260.6Standard non polar33892256
Rifampin[H]C(=NN1CCN(C)CC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O5569.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rifampin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rifampin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rifampin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rifampin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rifampin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rifampin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 10V, Positive-QTOFsplash10-08fr-0500000980-bcda18a9b24d3d79bd0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 20V, Positive-QTOFsplash10-06re-2000002920-94cf3ba1024f60e0d1382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 40V, Positive-QTOFsplash10-05fu-9100004200-9e06a013254c65e92b1b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 10V, Negative-QTOFsplash10-00di-3000001890-0f3bb09775c02b839efd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 20V, Negative-QTOFsplash10-08fr-6400004940-8b7df11383262cc726002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 40V, Negative-QTOFsplash10-0a7l-9000006400-07b6061e661dceef44112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 10V, Positive-QTOFsplash10-05fs-0000000980-cb73939dde5e32bb8f042021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 20V, Positive-QTOFsplash10-08mj-0000000920-d46bb707a0a349fd51042021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 40V, Positive-QTOFsplash10-0aor-9000001720-cfb21aab6c00cbf1ceba2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 10V, Negative-QTOFsplash10-00di-1000001970-fb31d2ee3ab42795a5102021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 20V, Negative-QTOFsplash10-0a4i-9000000000-c78a5fe9b5c2c64d82b72021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifampin 40V, Negative-QTOFsplash10-0aba-6100009620-791625018751337a62282021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01045 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01045 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRifampicin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Baysarowich J, Koteva K, Hughes DW, Ejim L, Griffiths E, Zhang K, Junop M, Wright GD: Rifamycin antibiotic resistance by ADP-ribosylation: Structure and diversity of Arr. Proc Natl Acad Sci U S A. 2008 Mar 25;105(12):4886-91. doi: 10.1073/pnas.0711939105. Epub 2008 Mar 18. [PubMed:18349144 ]

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

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Cytochrome P450 4A11
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate, myristate and palmitate. Has little activity toward prostaglandins A1 and E1. Oxidizes arachidonic acid to 20-hydroxyeicosatetraenoic acid (20-HETE).
Gene Name:
CYP4A11
Uniprot ID:
Q02928
Molecular weight:
59347.31
References
  1. 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. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
References
  1. Ellis E, Wagner M, Lammert F, Nemeth A, Gumhold J, Strassburg CP, Kylander C, Katsika D, Trauner M, Einarsson C, Marschall HU: Successful treatment of severe unconjugated hyperbilirubinemia via induction of UGT1A1 by rifampicin. J Hepatol. 2006 Jan;44(1):243-5. Epub 2005 Oct 27. [PubMed:16288819 ]
  2. Jemnitz K, Lengyel G, Vereczkey L: In vitro induction of bilirubin conjugation in primary rat hepatocyte culture. Biochem Biophys Res Commun. 2002 Feb 15;291(1):29-33. [PubMed:11829457 ]
Enzyme Details
3. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Dixit V, Hariparsad N, Li F, Desai P, Thummel KE, Unadkat JD: Cytochrome P450 enzymes and transporters induced by anti-human immunodeficiency virus protease inhibitors in human hepatocytes: implications for predicting clinical drug interactions. Drug Metab Dispos. 2007 Oct;35(10):1853-9. Epub 2007 Jul 16. [PubMed:17639026 ]
  2. 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 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
  1. 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 ]
  2. Dixit V, Hariparsad N, Li F, Desai P, Thummel KE, Unadkat JD: Cytochrome P450 enzymes and transporters induced by anti-human immunodeficiency virus protease inhibitors in human hepatocytes: implications for predicting clinical drug interactions. Drug Metab Dispos. 2007 Oct;35(10):1853-9. Epub 2007 Jul 16. [PubMed:17639026 ]
  3. 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 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
  1. 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 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
  1. 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
7. Cytochrome P450 3A43
General function:
Involved in monooxygenase activity
Specific function:
Exhibits low testosterone 6-beta-hydroxylase activity.
Gene Name:
CYP3A43
Uniprot ID:
Q9HB55
Molecular weight:
57756.285
References
  1. 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
8. 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
  1. Dixit V, Hariparsad N, Li F, Desai P, Thummel KE, Unadkat JD: Cytochrome P450 enzymes and transporters induced by anti-human immunodeficiency virus protease inhibitors in human hepatocytes: implications for predicting clinical drug interactions. Drug Metab Dispos. 2007 Oct;35(10):1853-9. Epub 2007 Jul 16. [PubMed:17639026 ]
  2. 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
9. Cytochrome P450 3A5
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.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. 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
10. Cytochrome P450 3A7
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.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
References
  1. 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. Solute carrier organic anion transporter family member 1B3
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as 17-beta-glucuronosyl estradiol, taurocholate, triiodothyronine (T3), leukotriene C4, dehydroepiandrosterone sulfate (DHEAS), methotrexate and sulfobromophthalein (BSP)
Gene Name:
SLCO1B3
Uniprot ID:
Q9NPD5
Molecular weight:
77402.2
References
  1. Cui Y, Konig J, Leier I, Buchholz U, Keppler D: Hepatic uptake of bilirubin and its conjugates by the human organic anion transporter SLC21A6. J Biol Chem. 2001 Mar 30;276(13):9626-30. Epub 2000 Dec 27. [PubMed:11134001 ]
  2. Vavricka SR, Van Montfoort J, Ha HR, Meier PJ, Fattinger K: Interactions of rifamycin SV and rifampicin with organic anion uptake systems of human liver. Hepatology. 2002 Jul;36(1):164-72. [PubMed:12085361 ]
  3. Cui Y, Konig J, Keppler D: Vectorial transport by double-transfected cells expressing the human uptake transporter SLC21A8 and the apical export pump ABCC2. Mol Pharmacol. 2001 Nov;60(5):934-43. [PubMed:11641421 ]
Enzyme Details
2. Solute carrier organic anion transporter family member 1B1
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:
SLCO1B1
Uniprot ID:
Q9Y6L6
Molecular weight:
76448.0
References
  1. Cui Y, Konig J, Leier I, Buchholz U, Keppler D: Hepatic uptake of bilirubin and its conjugates by the human organic anion transporter SLC21A6. J Biol Chem. 2001 Mar 30;276(13):9626-30. Epub 2000 Dec 27. [PubMed:11134001 ]
  2. Vavricka SR, Van Montfoort J, Ha HR, Meier PJ, Fattinger K: Interactions of rifamycin SV and rifampicin with organic anion uptake systems of human liver. Hepatology. 2002 Jul;36(1):164-72. [PubMed:12085361 ]
  3. Tirona RG, Leake BF, Wolkoff AW, Kim RB: Human organic anion transporting polypeptide-C (SLC21A6) is a major determinant of rifampin-mediated pregnane X receptor activation. J Pharmacol Exp Ther. 2003 Jan;304(1):223-8. [PubMed:12490595 ]
  4. Sharma P, Holmes VE, Elsby R, Lambert C, Surry D: Validation of cell-based OATP1B1 assays to assess drug transport and the potential for drug-drug interaction to support regulatory submissions. Xenobiotica. 2010 Jan;40(1):24-37. doi: 10.3109/00498250903351013. [PubMed:19919292 ]
Enzyme Details
3. Canalicular multispecific organic anion transporter 1
General function:
Involved in ATP binding
Specific function:
Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:
ABCC2
Uniprot ID:
Q92887
Molecular weight:
174205.6
References
  1. Kauffmann HM, Pfannschmidt S, Zoller H, Benz A, Vorderstemann B, Webster JI, Schrenk D: Influence of redox-active compounds and PXR-activators on human MRP1 and MRP2 gene expression. Toxicology. 2002 Feb 28;171(2-3):137-46. [PubMed:11836020 ]
  2. Fromm MF, Kauffmann HM, Fritz P, Burk O, Kroemer HK, Warzok RW, Eichelbaum M, Siegmund W, Schrenk D: The effect of rifampin treatment on intestinal expression of human MRP transporters. Am J Pathol. 2000 Nov;157(5):1575-80. [PubMed:11073816 ]
Enzyme Details
4. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Courtois A, Payen L, Vernhet L, de Vries EG, Guillouzo A, Fardel O: Inhibition of multidrug resistance-associated protein (MRP) activity by rifampicin in human multidrug-resistant lung tumor cells. Cancer Lett. 1999 May 3;139(1):97-104. [PubMed:10408915 ]
Enzyme Details
5. Solute carrier organic anion transporter family member 2B1
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as taurocholate, the prostaglandins PGD2, PGE1, PGE2, leukotriene C4, thromboxane B2 and iloprost
Gene Name:
SLCO2B1
Uniprot ID:
O94956
Molecular weight:
76697.9
References
  1. Vavricka SR, Van Montfoort J, Ha HR, Meier PJ, Fattinger K: Interactions of rifamycin SV and rifampicin with organic anion uptake systems of human liver. Hepatology. 2002 Jul;36(1):164-72. [PubMed:12085361 ]
Enzyme Details
6. Canalicular multispecific organic anion transporter 2
General function:
Involved in ATP binding
Specific function:
May act as an inducible transporter in the biliary and intestinal excretion of organic anions. Acts as an alternative route for the export of bile acids and glucuronides from cholestatic hepatocytes
Gene Name:
ABCC3
Uniprot ID:
O15438
Molecular weight:
169341.1
References
  1. Teng S, Jekerle V, Piquette-Miller M: Induction of ABCC3 (MRP3) by pregnane X receptor activators. Drug Metab Dispos. 2003 Nov;31(11):1296-9. [PubMed:14570758 ]
Enzyme Details
7. Bile salt export pump
General function:
Involved in ATP binding
Specific function:
Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:
ABCB11
Uniprot ID:
O95342
Molecular weight:
146405.8
References
  1. Byrne JA, Strautnieks SS, Mieli-Vergani G, Higgins CF, Linton KJ, Thompson RJ: The human bile salt export pump: characterization of substrate specificity and identification of inhibitors. Gastroenterology. 2002 Nov;123(5):1649-58. [PubMed:12404239 ]
  2. Wang EJ, Casciano CN, Clement RP, Johnson WW: Fluorescent substrates of sister-P-glycoprotein (BSEP) evaluated as markers of active transport and inhibition: evidence for contingent unequal binding sites. Pharm Res. 2003 Apr;20(4):537-44. [PubMed:12739759 ]
  3. Noe J, Hagenbuch B, Meier PJ, St-Pierre MV: Characterization of the mouse bile salt export pump overexpressed in the baculovirus system. Hepatology. 2001 May;33(5):1223-31. [PubMed:11343252 ]
  4. Stieger B, Fattinger K, Madon J, Kullak-Ublick GA, Meier PJ: Drug- and estrogen-induced cholestasis through inhibition of the hepatocellular bile salt export pump (Bsep) of rat liver. Gastroenterology. 2000 Feb;118(2):422-30. [PubMed:10648470 ]
Enzyme Details
8. 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
  1. Geick A, Eichelbaum M, Burk O: Nuclear receptor response elements mediate induction of intestinal MDR1 by rifampin. J Biol Chem. 2001 May 4;276(18):14581-7. Epub 2001 Jan 31. [PubMed:11297522 ]
  2. Schuetz EG, Beck WT, Schuetz JD: Modulators and substrates of P-glycoprotein and cytochrome P4503A coordinately up-regulate these proteins in human colon carcinoma cells. Mol Pharmacol. 1996 Feb;49(2):311-8. [PubMed:8632764 ]
  3. Greiner B, Eichelbaum M, Fritz P, Kreichgauer HP, von Richter O, Zundler J, Kroemer HK: The role of intestinal P-glycoprotein in the interaction of digoxin and rifampin. J Clin Invest. 1999 Jul;104(2):147-53. [PubMed:10411543 ]
  4. Fardel O, Lecureur V, Loyer P, Guillouzo A: Rifampicin enhances anti-cancer drug accumulation and activity in multidrug-resistant cells. Biochem Pharmacol. 1995 May 11;49(9):1255-60. [PubMed:7763306 ]
  5. Collett A, Tanianis-Hughes J, Hallifax D, Warhurst G: Predicting P-glycoprotein effects on oral absorption: correlation of transport in Caco-2 with drug pharmacokinetics in wild-type and mdr1a(-/-) mice in vivo. Pharm Res. 2004 May;21(5):819-26. [PubMed:15180340 ]
  6. Kuypers DR, Verleden G, Naesens M, Vanrenterghem Y: Drug interaction between mycophenolate mofetil and rifampin: possible induction of uridine diphosphate-glucuronosyltransferase. Clin Pharmacol Ther. 2005 Jul;78(1):81-8. [PubMed:16003296 ]
  7. Gurley BJ, Barone GW, Williams DK, Carrier J, Breen P, Yates CR, Song PF, Hubbard MA, Tong Y, Cheboyina S: Effect of milk thistle (Silybum marianum) and black cohosh (Cimicifuga racemosa) supplementation on digoxin pharmacokinetics in humans. Drug Metab Dispos. 2006 Jan;34(1):69-74. Epub 2005 Oct 12. [PubMed:16221754 ]
  8. Chen J, Raymond K: Roles of rifampicin in drug-drug interactions: underlying molecular mechanisms involving the nuclear pregnane X receptor. Ann Clin Microbiol Antimicrob. 2006 Feb 15;5:3. [PubMed:16480505 ]
  9. Lamba J, Strom S, Venkataramanan R, Thummel KE, Lin YS, Liu W, Cheng C, Lamba V, Watkins PB, Schuetz E: MDR1 genotype is associated with hepatic cytochrome P450 3A4 basal and induction phenotype. Clin Pharmacol Ther. 2006 Apr;79(4):325-38. Epub 2006 Feb 20. [PubMed:16580901 ]
  10. Huang R, Murry DJ, Kolwankar D, Hall SD, Foster DR: Vincristine transcriptional regulation of efflux drug transporters in carcinoma cell lines. Biochem Pharmacol. 2006 Jun 14;71(12):1695-704. Epub 2006 Apr 18. [PubMed:16620787 ]
Enzyme Details
9. Solute carrier organic anion transporter family member 1A2
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:
SLCO1A2
Uniprot ID:
P46721
Molecular weight:
74144.1
References
  1. Vavricka SR, Van Montfoort J, Ha HR, Meier PJ, Fattinger K: Interactions of rifamycin SV and rifampicin with organic anion uptake systems of human liver. Hepatology. 2002 Jul;36(1):164-72. [PubMed:12085361 ]
  2. Fattinger K, Cattori V, Hagenbuch B, Meier PJ, Stieger B: Rifamycin SV and rifampicin exhibit differential inhibition of the hepatic rat organic anion transporting polypeptides, Oatp1 and Oatp2. Hepatology. 2000 Jul;32(1):82-6. [PubMed:10869292 ]
  3. Shitara Y, Sugiyama D, Kusuhara H, Kato Y, Abe T, Meier PJ, Itoh T, Sugiyama Y: Comparative inhibitory effects of different compounds on rat oatpl (slc21a1)- and Oatp2 (Slc21a5)-mediated transport. Pharm Res. 2002 Feb;19(2):147-53. [PubMed:11883641 ]
  4. van Montfoort JE, Stieger B, Meijer DK, Weinmann HJ, Meier PJ, Fattinger KE: Hepatic uptake of the magnetic resonance imaging contrast agent gadoxetate by the organic anion transporting polypeptide Oatp1. J Pharmacol Exp Ther. 1999 Jul;290(1):153-7. [PubMed:10381771 ]
Enzyme Details
10. Multidrug resistance-associated protein 5
General function:
Involved in ATP binding
Specific function:
Acts as a multispecific organic anion pump which can transport nucleotide analogs
Gene Name:
ABCC5
Uniprot ID:
O15440
Molecular weight:
160658.8
References
  1. Schrenk D, Baus PR, Ermel N, Klein C, Vorderstemann B, Kauffmann HM: Up-regulation of transporters of the MRP family by drugs and toxins. Toxicol Lett. 2001 Mar 31;120(1-3):51-7. [PubMed:11323161 ]

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

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