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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5)transporters (1) Show 6 proteins XML

enzymes (5)transporters (1) Show 6 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2020-11-09 23:29:28 UTC

HMDB ID

HMDB0015102

Secondary Accession Numbers

HMDB0061038
HMDB15102
HMDB61038

Metabolite Identification

Common Name

Desloratadine

Description

Desloratadine, also known as clarinex or neoclarityn, belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle. Desloratadine is a drug which is used for the relief of symptoms of seasonal allergic rhinitis, perennial (non-seasonal) allergic rhinitis. desloratidine is also used for the sympomatic treatment of pruritus and urticaria (hives) associated with chronic idiopathic urticaria. Desloratadine is a very strong basic compound (based on its pKa). In humans, desloratadine is involved in desloratadine h1-antihistamine action. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. Desloratadine is a potentially toxic compound. It does not readily enter the central nervous system, so does not cause drowsiness. Loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen.

Structure

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

HMDB0015102
     RDKit          3D
Desloratadine
 41 44  0  0  0  0  0  0  0  0999 V2000
   -2.5133    5.1228    1.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    3.5495    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    3.1591    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.9462    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.1302    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.4703   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    2.6979   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.6335   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.6783   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.6338   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.9705   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -3.9554   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.7098    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -2.4201    0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -1.4430    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -0.1384    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.0522    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.1933    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.0015   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.1300   -0.9374 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.7315    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -1.2522    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    3.7920    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.5082    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    3.0206   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.4399   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    1.1691   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.1278   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.4406    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -3.1067   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -4.9809   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -4.5160    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.1231   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.3649    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    0.5594   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    2.0123   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.7563   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.6693    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.2936    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.8687    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.7913   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7  2  1  0
 15 10  1  0
 22 17  1  0
 16  5  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
M  END

967
  Mrv0541 02231215082D          

 22 25  0  0  0  0            999 V2000
    1.6500    1.6844    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    0.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015102

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

> <INCHI_KEY>
JAUOIFJMECXRGI-UHFFFAOYSA-N

> <FORMULA>
C19H19ClN2

> <MOLECULAR_WEIGHT>
310.821

> <EXACT_MASS>
310.123676325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35062039939022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.968537941333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.729122040669644

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
101.03880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clarinex

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015102
     RDKit          3D
Desloratadine
 41 44  0  0  0  0  0  0  0  0999 V2000
   -2.5133    5.1228    1.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    3.5495    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    3.1591    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.9462    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.1302    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.4703   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    2.6979   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.6335   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.6783   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.6338   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.9705   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -3.9554   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.7098    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -2.4201    0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -1.4430    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -0.1384    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.0522    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.1933    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.0015   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.1300   -0.9374 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.7315    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -1.2522    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    3.7920    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.5082    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    3.0206   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.4399   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    1.1691   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.1278   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.4406    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -3.1067   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -4.9809   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -4.5160    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.1231   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.3649    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    0.5594   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    2.0123   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.7563   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.6693    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.2936    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.8687    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.7913   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7  2  1  0
 15 10  1  0
 22 17  1  0
 16  5  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 967                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080   3.144   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       8.990  -3.519   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      11.536   0.660   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.990  -0.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.990   1.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.656  -1.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.323  -1.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.656  -2.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.323  -2.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.602   1.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.377   1.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.220   4.474   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.259   3.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.760   4.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.720   3.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.443   0.660   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.734   3.767   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.245   3.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.907   1.121   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.550   2.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.429   2.684   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.072   1.121   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2    8    9                                                       
CONECT    3   11   22                                                       
CONECT    4    5    6    7                                                  
CONECT    5    4   10   11                                                  
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    2    6                                                       
CONECT    9    2    7                                                       
CONECT   10    5   13   16                                                  
CONECT   11    3    5   15                                                  
CONECT   12   13   14                                                       
CONECT   13   10   12   17                                                  
CONECT   14   12   15                                                       
CONECT   15   11   14   18                                                  
CONECT   16   10   19                                                       
CONECT   17   13   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   20                                                       
CONECT   20    1   17   19                                                  
CONECT   21   18   22                                                       
CONECT   22    3   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0015102
HETATM    1 CL1  UNL     1      -2.513   5.123   1.275  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.807   3.550   0.946  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.657   3.159   1.632  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.110   1.946   1.379  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.708   1.130   0.443  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.856   1.470  -0.265  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.401   2.698  -0.002  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.624   0.634  -1.237  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.015  -0.678  -0.649  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.985  -1.634  -0.282  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.445  -2.971  -0.385  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.561  -3.955  -0.049  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.259  -3.710   0.380  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.143  -2.420   0.465  1.00  0.00           N  
HETATM   15  C13 UNL     1      -0.689  -1.443   0.147  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.021  -0.138   0.293  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.297  -0.052   0.129  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.064   1.193   0.048  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.885   1.002  -1.293  1.00  0.00           C  
HETATM   20  N2  UNL     1       3.969   0.130  -0.937  1.00  0.00           N  
HETATM   21  C18 UNL     1       3.625  -0.732   0.162  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.205  -1.252   0.098  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.177   3.792   2.367  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.769   1.508   1.881  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.281   3.021  -0.512  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.936   0.440  -2.086  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.497   1.169  -1.633  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.812  -1.128  -1.307  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.584  -0.441   0.293  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.453  -3.107  -0.719  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.898  -4.981  -0.123  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.409  -4.516   0.636  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.471   2.123  -0.149  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.837   1.365   0.788  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.212   0.559  -2.048  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.227   2.012  -1.558  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.769   0.756  -0.636  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.276  -1.669   0.108  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.870  -0.294   1.166  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.119  -1.869   1.027  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.103  -1.791  -0.841  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    7   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   15
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17
CONECT   17   18   22
CONECT   18   19   33   34
CONECT   19   20   35   36
CONECT   20   21   37
CONECT   21   22   38   39
CONECT   22   40   41
END

HMDB0015102
     RDKit          3D
Desloratadine
 41 44  0  0  0  0  0  0  0  0999 V2000
   -2.5133    5.1228    1.2752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    3.5495    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    3.1591    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    1.9462    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.1302    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    1.4703   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    2.6979   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    0.6335   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.6783   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.6338   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.9705   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -3.9554   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.7098    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -2.4201    0.4647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -1.4430    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -0.1384    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.0522    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.1933    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.0015   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.1300   -0.9374 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.7315    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -1.2522    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    3.7920    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.5082    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    3.0206   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.4399   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    1.1691   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.1278   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.4406    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -3.1067   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -4.9809   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -4.5160    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.1231   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.3649    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    0.5594   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    2.0123   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.7563   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.6693    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.2936    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.8687    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.7913   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  7  2  1  0
 15 10  1  0
 22 17  1  0
 16  5  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine	ChEBI
8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine	ChEBI
Descarboethoxyloratadine	ChEBI
Clarinex	Kegg
Descarboethoxyoratidine	HMDB
Desloratidine	HMDB
Descarboethoxyloratadine acetate	HMDB
Neoclarityn	HMDB
Aerius	HMDB

Chemical Formula

C₁₉H₁₉ClN₂

Average Molecular Weight

310.821

Monoisotopic Molecular Weight

310.123676325

IUPAC Name

13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene

Traditional Name

clarinex

CAS Registry Number

100643-71-8

SMILES

ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1

InChI Identifier

InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

InChI Key

JAUOIFJMECXRGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzocycloheptapyridines

Sub Class

Not Available

Direct Parent

Benzocycloheptapyridines

Alternative Parents

Substituents

Benzocycloheptapyridine
Aryl chloride
Aryl halide
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
Secondary amine
Secondary aliphatic amine
Azacycle
Amine
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzocycloheptapyridine (CHEBI:291342 )

Ontology

Not Available

Liver (HMDB: HMDB0015102)
Kidney (HMDB: HMDB0015102)

Biofluid or Excreta

Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015102)
Cytoplasm (HMDB: HMDB0015102)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Desloratadine H1-Antihistamine Action (PathBank: SMP0060201)

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

H1-receptor antagonist (HMDB: HMDB0015102)
anti-allergic agent (HMDB: HMDB0015102)
cholinergic antagonist (HMDB: HMDB0015102)

Biological role

H1-receptor antagonist (HMDB: HMDB0015102)
cholinergic antagonist (HMDB: HMDB0015102)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.004 g/L	Not Available
LogP	3.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	175.5	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	3.48	ALOGPS
logP	3.97	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.04 m³·mol⁻¹	ChemAxon
Polarizability	34.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.007	30932474
DeepCCS	[M-H]-	170.649	30932474
DeepCCS	[M-2H]-	203.535	30932474
DeepCCS	[M+Na]+	179.1	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.3	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desloratadine	ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1	3951.5	Standard polar	33892256
Desloratadine	ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1	2551.2	Standard non polar	33892256
Desloratadine	ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1	2682.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desloratadine,1TMS,isomer #1	C[Si](C)(C)N1CCC(=C2C3=CC=C(Cl)C=C3CCC3=CC=CN=C23)CC1	2970.5	Semi standard non polar	33892256
Desloratadine,1TMS,isomer #1	C[Si](C)(C)N1CCC(=C2C3=CC=C(Cl)C=C3CCC3=CC=CN=C23)CC1	2778.8	Standard non polar	33892256
Desloratadine,1TMS,isomer #1	C[Si](C)(C)N1CCC(=C2C3=CC=C(Cl)C=C3CCC3=CC=CN=C23)CC1	3577.9	Standard polar	33892256
Desloratadine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(=C2C3=CC=C(Cl)C=C3CCC3=CC=CN=C23)CC1	3188.9	Semi standard non polar	33892256
Desloratadine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(=C2C3=CC=C(Cl)C=C3CCC3=CC=CN=C23)CC1	2995.5	Standard non polar	33892256
Desloratadine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(=C2C3=CC=C(Cl)C=C3CCC3=CC=CN=C23)CC1	3727.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desloratadine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pm-1090000000-22109c83f6d7364ec27f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desloratadine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine LC-ESI-qTof , Positive-QTOF	splash10-08fr-0095000000-2816aba50d0b94d568cf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine LC-ESI-qTof , Positive-QTOF	splash10-08fr-0095000000-5b3f7555b72461661fa1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine , positive-QTOF	splash10-0a4i-0940000000-d20368a648c20c37e1a0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine , positive-QTOF	splash10-08fr-0095000000-2816aba50d0b94d568cf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine , positive-QTOF	splash10-0a4i-0940000000-9a0f5f4d81f4c42c85bb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine , positive-QTOF	splash10-08fr-0095000000-5b3f7555b72461661fa1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine LC-ESI-QFT , positive-QTOF	splash10-0bt9-0094000000-536b5a1d05f7479c2b04	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine 10V, Positive-QTOF	splash10-03di-0009000000-4cdd75cfb5b6a95978ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine 35V, Positive-QTOF	splash10-0a4i-0091000000-702ea1b0afc5802588fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine 20V, Positive-QTOF	splash10-08fr-0094000000-5d18c689b0d8db209b61	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine 30V, Positive-QTOF	splash10-0a4i-0090000000-0a46374188b55ae72bbb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine 35V, Positive-QTOF	splash10-0bt9-0094000000-c7895278fdf48ea14ae7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine 40V, Positive-QTOF	splash10-0a4i-0090000000-8a8858c86845b74e96f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desloratadine 50V, Positive-QTOF	splash10-0a4l-0090000000-fe6da9796038e735965f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 10V, Positive-QTOF	splash10-03di-0019000000-1fb53cf6a1a948b66616	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 20V, Positive-QTOF	splash10-03di-5098000000-08255511bea5c886b910	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 40V, Positive-QTOF	splash10-001i-9040000000-e8c991ebd37a0b0c2544	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 10V, Negative-QTOF	splash10-0a4i-0009000000-3a9994f7ccd438482461	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 20V, Negative-QTOF	splash10-0a4i-1029000000-5f479948c9e9c3620d41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 40V, Negative-QTOF	splash10-007p-5190000000-6fbaf13ffa17c703d90d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 10V, Positive-QTOF	splash10-03di-0009000000-c678c7bde266b8b7c561	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 20V, Positive-QTOF	splash10-03di-0009000000-40e78516a505b8e5b66e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 40V, Positive-QTOF	splash10-0a6s-0190000000-d26af4a5ad57450875ac	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 10V, Negative-QTOF	splash10-0a4i-0009000000-3adde6a718d7e97498aa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desloratadine 20V, Negative-QTOF	splash10-053r-9005000000-07072a7bbfb51b942054	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Desloratadine H1-Antihistamine Action		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00967	21059682	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00967	21059682	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Predicted Concentrations

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

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00967

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Desloratadine

METLIN ID

Not Available

PubChem Compound

124087

PDB ID

Not Available

ChEBI ID

291342

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Devillier P, Roche N, Faisy C: Clinical pharmacokinetics and pharmacodynamics of desloratadine, fexofenadine and levocetirizine : a comparative review. Clin Pharmacokinet. 2008;47(4):217-30. [PubMed:18336052 ]
DuBuske L: Desloratadine for chronic idiopathic urticaria: a review of clinical efficacy. Am J Clin Dermatol. 2007;8(5):271-83. [PubMed:17902729 ]
Simons FE, Prenner BM, Finn A Jr: Efficacy and safety of desloratadine in the treatment of perennial allergic rhinitis. J Allergy Clin Immunol. 2003 Mar;111(3):617-22. [PubMed:12642846 ]
Mann RD, Pearce GL, Dunn N, Shakir S: Sedation with "non-sedating" antihistamines: four prescription-event monitoring studies in general practice. BMJ. 2000 Apr 29;320(7243):1184-6. [PubMed:10784544 ]
Glass DJ, Harper AS: Assessing satisfaction with desloratadine and fexofenadine in allergy patients who report dissatisfaction with loratadine. BMC Fam Pract. 2003 Aug 13;4:10. Epub 2003 Aug 13. [PubMed:12917016 ]
See S: Desloratadine for allergic rhinitis. Am Fam Physician. 2003 Nov 15;68(10):2015-6. [PubMed:14655812 ]
Bachert C: A review of the efficacy of desloratadine, fexofenadine, and levocetirizine in the treatment of nasal congestion in patients with allergic rhinitis. Clin Ther. 2009 May;31(5):921-44. doi: 10.1016/j.clinthera.2009.05.017. [PubMed:19539095 ]
Bachert C, Maurer M: Safety and efficacy of desloratadine in subjects with seasonal allergic rhinitis or chronic urticaria: results of four postmarketing surveillance studies. Clin Drug Investig. 2010;30(2):109-22. doi: 10.2165/11530930-000000000-00000. [PubMed:20067329 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

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

Enzyme Details

2. Cytochrome P450 2C19

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

References

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

Enzyme Details

3. Cytochrome P450 2D6

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

References

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

Enzyme Details

4. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

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

Enzyme Details

5. Histamine H1 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
Gene Name:: HRH1
Uniprot ID:: P35367
Molecular weight:: 55783.6

References

Wu RL, Anthes JC, Kreutner W, Harris AG, West RE Jr: Desloratadine inhibits constitutive and histamine-stimulated nuclear factor-kappaB activity consistent with inverse agonism at the histamine H1 Receptor. Int Arch Allergy Immunol. 2004 Dec;135(4):313-8. Epub 2004 Nov 24. [PubMed:15564772 ]
Cieslewicz G, Gondorowicz K, Grzelewska-Rzymowska I, Rozniecki J: [Effect of loratadine, selective antagonist of histamine H1 receptors, on histamine-induced bronchoconstriction]. Pneumonol Alergol Pol. 1995;63(5-6):281-5. [PubMed:7581058 ]
Letari O, Miozzo A, Folco G, Belloni PA, Sala A, Rovati GE, Nicosia S: Effects of loratadine on cytosolic Ca2+ levels and leukotriene release: novel mechanisms of action independent of the anti-histamine activity. Eur J Pharmacol. 1994 Feb 15;266(3):219-27. [PubMed:8174605 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Devillier P, Roche N, Faisy C: Clinical pharmacokinetics and pharmacodynamics of desloratadine, fexofenadine and levocetirizine : a comparative review. Clin Pharmacokinet. 2008;47(4):217-30. [PubMed:18336052 ]
DuBuske L: Desloratadine for chronic idiopathic urticaria: a review of clinical efficacy. Am J Clin Dermatol. 2007;8(5):271-83. [PubMed:17902729 ]
Simons FE, Prenner BM, Finn A Jr: Efficacy and safety of desloratadine in the treatment of perennial allergic rhinitis. J Allergy Clin Immunol. 2003 Mar;111(3):617-22. [PubMed:12642846 ]
Dhanya NB, Thasleem Z, Rai R, Srinivas CR: Comparative efficacy of levocetirizine, desloratidine and fexofenadine by histamine wheal suppression test. Indian J Dermatol Venereol Leprol. 2008 Jul-Aug;74(4):361-3. [PubMed:18797058 ]

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

Wang EJ, Casciano CN, Clement RP, Johnson WW: Evaluation of the interaction of loratadine and desloratadine with P-glycoprotein. Drug Metab Dispos. 2001 Aug;29(8):1080-3. [PubMed:11454724 ]

Showing metabocard for Desloratadine (HMDB0015102)

MOL for HMDB0015102 (Desloratadine)

3D MOL for HMDB0015102 (Desloratadine)

3D SDF for HMDB0015102 (Desloratadine)

3D-SDF for HMDB0015102 (Desloratadine)

PDB for HMDB0015102 (Desloratadine)

3D PDB for HMDB0015102 (Desloratadine)

SMILES for HMDB0015102 (Desloratadine)

INCHI for HMDB0015102 (Desloratadine)

Structure for HMDB0015102 (Desloratadine)

3D Structure for HMDB0015102 (Desloratadine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

Transporters

References