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Showing metabocard for Selegiline (HMDB0015171)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2023-02-21 17:18:25 UTC
HMDB IDHMDB0015171
Secondary Accession Numbers
  • HMDB15171
Metabolite Identification
Common NameSelegiline
DescriptionSelegiline, also known as L-deprenalin or zelapar, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Selegiline is a very strong basic compound (based on its pKa). Selegiline is a potentially toxic compound. The compound without isomeric designation is Deprenyl. It is used in newly diagnosed patients with Parkinson's disease. A selective, irreversible inhibitor of Type B monoamine oxidase. Signs and symptoms of central nervous system stimulation, including convulsions, should be treated with diazepam, given slowly intravenously.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015171 (Selegiline)

  Mrv0541 04191212162D          

 14 14  0  0  0  0            999 V2000
   -1.7813   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
  9 14  1  0  0  0  0
M  END
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3D MOL for HMDB0015171 (Selegiline)

HMDB0015171
     RDKit          3D
Selegiline
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.2434    1.0529    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.4765    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -0.2201    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.3803   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1337   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.0587    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.5136    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.8405   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    0.5371   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -0.3202   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -0.6859   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -0.1792    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    0.6739    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    1.0303    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    1.5522    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.3021    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.0916    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.1154   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -0.3641   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.4396   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.1767    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -1.8862   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -1.7240    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -2.0571    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.7815   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    1.8827   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.7315   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.3590   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159   -0.4747    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    1.0798    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    1.6942    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END
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3D SDF for HMDB0015171 (Selegiline)

  Mrv0541 04191212162D          

 14 14  0  0  0  0            999 V2000
   -1.7813   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015171

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC=CC=C1)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3

> <INCHI_KEY>
MEZLKOACVSPNER-UHFFFAOYSA-N

> <FORMULA>
C13H17N

> <MOLECULAR_WEIGHT>
187.2808

> <EXACT_MASS>
187.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.482752846053963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.847961858666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.673062124439458

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.35470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-deprenyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0015171 (Selegiline)

HMDB0015171
     RDKit          3D
Selegiline
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.2434    1.0529    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.4765    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -0.2201    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.3803   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1337   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.0587    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.5136    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.8405   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    0.5371   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -0.3202   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -0.6859   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -0.1792    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    0.6739    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    1.0303    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686    1.5522    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.3021    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -0.0916    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.1154   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -0.3641   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -0.4396   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.1767    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -1.8862   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -1.7240    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -2.0571    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.7815   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    1.8827   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.7315   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.3590   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159   -0.4747    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    1.0798    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    1.6942    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END
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PDB for HMDB0015171 (Selegiline)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      -3.325  -2.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.659  -2.788   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.659  -4.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.325  -5.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.991  -4.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.991  -2.788   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.658  -2.018   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.010  -2.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.676  -2.788   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.658  -5.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.010  -5.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.343  -4.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.677  -3.558   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.676  -4.328   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    7    8   14                                                  
CONECT   10   14                                                            
CONECT   11   14   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   11    9                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0015171 (Selegiline)

COMPND    HMDB0015171
HETATM    1  C1  UNL     1       5.243   1.053   0.467  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.192   0.477   0.635  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.940  -0.220   0.812  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.934   0.380  -0.055  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.219   0.134  -1.448  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.607  -0.059   0.329  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.358  -1.514   0.198  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.371   0.840  -0.351  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.773   0.537  -0.082  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.433  -0.320  -0.936  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.748  -0.686  -0.768  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.468  -0.179   0.307  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.831   0.674   1.166  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.509   1.030   0.981  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.169   1.552   0.301  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.982  -1.302   0.644  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.549  -0.092   1.859  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.390   1.115  -1.936  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.398  -0.364  -1.961  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.173  -0.440  -1.571  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.551   0.177   1.434  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.363  -1.886  -0.847  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.650  -1.724   0.648  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.088  -2.057   0.823  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.195   0.781  -1.450  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.145   1.883  -0.055  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.876  -0.731  -1.798  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.219  -1.359  -1.463  1.00  0.00           H  
HETATM   29  H15 UNL     1      -5.516  -0.475   0.438  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.393   1.080   2.024  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.030   1.694   1.657  1.00  0.00           H  
CONECT    1    2    2    2   15
CONECT    2    3
CONECT    3    4   16   17
CONECT    4    5    6
CONECT    5   18   19   20
CONECT    6    7    8   21
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   31
END
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SMILES for HMDB0015171 (Selegiline)

CC(CC1=CC=CC=C1)N(C)CC#C
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INCHI for HMDB0015171 (Selegiline)

InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC13H17N
Average Molecular Weight187.2808
Monoisotopic Molecular Weight187.136099549
IUPAC Namemethyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine
Traditional NameD-deprenyl
CAS Registry Number14611-51-9
SMILES
CC(CC1=CC=CC=C1)N(C)CC#C
InChI Identifier
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
InChI KeyMEZLKOACVSPNER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Acetylide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point141 - 142 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.025 g/LNot Available
LogP2.7Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM142.130932474
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01037 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01037 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 ID5007
KEGG Compound IDC07245
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSelegiline
METLIN IDNot Available
PubChem Compound5195
PDB IDNot Available
ChEBI ID50217
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. Lee KC, Chen JJ: Transdermal selegiline for the treatment of major depressive disorder. Neuropsychiatr Dis Treat. 2007;3(5):527-37. [PubMed:19300583 ]
  2. Culpepper L, Kovalick LJ: A review of the literature on the selegiline transdermal system: an effective and well-tolerated monoamine oxidase inhibitor for the treatment of depression. Prim Care Companion J Clin Psychiatry. 2008;10(1):25-30. [PubMed:18311418 ]
  3. Macleod AD, Counsell CE, Ives N, Stowe R: Monoamine oxidase B inhibitors for early Parkinson's disease. Cochrane Database Syst Rev. 2005 Jul 20;(3):CD004898. [PubMed:16034956 ]
  4. Heinonen EH, Anttila MI, Lammintausta RA: Pharmacokinetic aspects of l-deprenyl (selegiline) and its metabolites. Clin Pharmacol Ther. 1994 Dec;56(6 Pt 2):742-9. [PubMed:7995016 ]
  5. Deleu D, Northway MG, Hanssens Y: Clinical pharmacokinetic and pharmacodynamic properties of drugs used in the treatment of Parkinson's disease. Clin Pharmacokinet. 2002;41(4):261-309. [PubMed:11978145 ]
  6. Engberg G, Elebring T, Nissbrandt H: Deprenyl (selegiline), a selective MAO-B inhibitor with active metabolites; effects on locomotor activity, dopaminergic neurotransmission and firing rate of nigral dopamine neurons. J Pharmacol Exp Ther. 1991 Nov;259(2):841-7. [PubMed:1658311 ]

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Amine oxidase [flavin-containing] B
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:
MAOB
Uniprot ID:
P27338
Molecular weight:
58762.475
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  2. Chrisp P, Mammen GJ, Sorkin EM: Selegiline. A review of its pharmacology, symptomatic benefits and protective potential in Parkinson's disease. Drugs Aging. 1991 May;1(3):228-48. [PubMed:1794016 ]
  3. Heinonen EH, Myllyla V: Safety of selegiline (deprenyl) in the treatment of Parkinson's disease. Drug Saf. 1998 Jul;19(1):11-22. [PubMed:9673855 ]
  4. Authors unspecified: Selegiline: a second look. Six years later: too risky in Parkinson's disease. Prescrire Int. 2002 Aug;11(60):108-11. [PubMed:12199263 ]
  5. Macleod AD, Counsell CE, Ives N, Stowe R: Monoamine oxidase B inhibitors for early Parkinson's disease. Cochrane Database Syst Rev. 2005 Jul 20;(3):CD004898. [PubMed:16034956 ]
  6. Magyar K, Tothfalusi L: Pharmacokinetic aspects of deprenyl effects. Pol J Pharmacol Pharm. 1984 Jul-Aug;36(4):373-84. [PubMed:6441926 ]
  7. Heinonen EH, Anttila MI, Lammintausta RA: Pharmacokinetic aspects of l-deprenyl (selegiline) and its metabolites. Clin Pharmacol Ther. 1994 Dec;56(6 Pt 2):742-9. [PubMed:7995016 ]
  8. Deleu D, Northway MG, Hanssens Y: Clinical pharmacokinetic and pharmacodynamic properties of drugs used in the treatment of Parkinson's disease. Clin Pharmacokinet. 2002;41(4):261-309. [PubMed:11978145 ]
  9. Patkar AA, Pae CU, Masand PS: Transdermal selegiline: the new generation of monoamine oxidase inhibitors. CNS Spectr. 2006 May;11(5):363-75. [PubMed:16641841 ]
  10. Azzaro AJ, Ziemniak J, Kemper E, Campbell BJ, VanDenBerg C: Pharmacokinetics and absolute bioavailability of selegiline following treatment of healthy subjects with the selegiline transdermal system (6 mg/24 h): a comparison with oral selegiline capsules. J Clin Pharmacol. 2007 Oct;47(10):1256-67. Epub 2007 Aug 22. [PubMed:17715422 ]
  11. Lee KC, Chen JJ: Transdermal selegiline for the treatment of major depressive disorder. Neuropsychiatr Dis Treat. 2007;3(5):527-37. [PubMed:19300583 ]
  12. Baker GB, Sowa B, Todd KG: Amine oxidases and their inhibitors: what can they tell us about neuroprotection and the development of drugs for neuropsychiatric disorders? J Psychiatry Neurosci. 2007 Sep;32(5):313-5. [PubMed:17823646 ]
Enzyme Details
2. Amine oxidase [flavin-containing] A
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:
MAOA
Uniprot ID:
P21397
Molecular weight:
59681.27
References
  1. Patkar AA, Pae CU, Masand PS: Transdermal selegiline: the new generation of monoamine oxidase inhibitors. CNS Spectr. 2006 May;11(5):363-75. [PubMed:16641841 ]
  2. Azzaro AJ, Ziemniak J, Kemper E, Campbell BJ, VanDenBerg C: Pharmacokinetics and absolute bioavailability of selegiline following treatment of healthy subjects with the selegiline transdermal system (6 mg/24 h): a comparison with oral selegiline capsules. J Clin Pharmacol. 2007 Oct;47(10):1256-67. Epub 2007 Aug 22. [PubMed:17715422 ]
  3. Lee KC, Chen JJ: Transdermal selegiline for the treatment of major depressive disorder. Neuropsychiatr Dis Treat. 2007;3(5):527-37. [PubMed:19300583 ]
  4. Baker GB, Sowa B, Todd KG: Amine oxidases and their inhibitors: what can they tell us about neuroprotection and the development of drugs for neuropsychiatric disorders? J Psychiatry Neurosci. 2007 Sep;32(5):313-5. [PubMed:17823646 ]
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. Benetton SA, Fang C, Yang YO, Alok R, Year M, Lin CC, Yeh LT: P450 phenotyping of the metabolism of selegiline to desmethylselegiline and methamphetamine. Drug Metab Pharmacokinet. 2007 Apr;22(2):78-87. [PubMed:17495414 ]
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. 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 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
  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. Culpepper L, Kovalick LJ: A review of the literature on the selegiline transdermal system: an effective and well-tolerated monoamine oxidase inhibitor for the treatment of depression. Prim Care Companion J Clin Psychiatry. 2008;10(1):25-30. [PubMed:18311418 ]
  2. Lee KC, Chen JJ: Transdermal selegiline for the treatment of major depressive disorder. Neuropsychiatr Dis Treat. 2007;3(5):527-37. [PubMed:19300583 ]
  3. Benetton SA, Fang C, Yang YO, Alok R, Year M, Lin CC, Yeh LT: P450 phenotyping of the metabolism of selegiline to desmethylselegiline and methamphetamine. Drug Metab Pharmacokinet. 2007 Apr;22(2):78-87. [PubMed:17495414 ]
  4. Walsky RL, Astuccio AV, Obach RS: Evaluation of 227 drugs for in vitro inhibition of cytochrome P450 2B6. J Clin Pharmacol. 2006 Dec;46(12):1426-38. [PubMed:17101742 ]
  5. 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 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
  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 2C8
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. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
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. 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. Mahar Doan KM, Humphreys JE, Webster LO, Wring SA, Shampine LJ, Serabjit-Singh CJ, Adkison KK, Polli JW: Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs. J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37. [PubMed:12438524 ]

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters