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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:53 UTC

HMDB ID

HMDB0015191

Secondary Accession Numbers

HMDB15191

Metabolite Identification

Common Name

Praziquantel

Description

Praziquantel is only found in individuals that have used or taken this drug. It is an anthelmintic used in most schistosome and many cestode infestations. [PubChem]Praziquantel works by causing severe spasms and paralysis of the worms' muscles. This paralysis is accompanied - and probably caused - by a rapid Ca 2+ influx inside the schistosome. Morphological alterations are another early effect of praziquantel. These morphological alterations are accompanied by an increased exposure of schistosome antigens at the parasite surface. The worms are then either completely destroyed in the intestine or passed in the stool. An interesting quirk of praziquantel is that it is relatively ineffective against juvenile schistosomes. While initially effective, effectiveness against schistosomes decreases until it reaches a minimum at 3-4 weeks. Effectiveness then increases again until it is once again fully effective at 6-7 weeks. Glutathione S-transferase (GST), an essential detoxification enzyme in parasitic helminths, is a major vaccine target and a drug target against schistosomiasis. Schistosome calcium ion channels are currently the only known target of praziquantel.

Structure

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

HMDB0015191
     RDKit          3D
Praziquantel
 47 50  0  0  0  0  0  0  0  0999 V2000
    2.0392    0.2567   -2.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.0623   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.4892   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    1.2539   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    1.0714   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.4170    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -0.8707    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.7314    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.5426   -1.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.9098   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.4763   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.3342   -3.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -0.2480   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.6361   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.3492   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.1033    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.5003    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.3041    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.2943    3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -0.6922    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -0.4820    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.9188   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.7524   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    1.1765    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    2.3575   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.0688   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.5389    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    1.4354   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -0.4949    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.9673   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.2785    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.9349    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.7456    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.6725   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -0.3341   -3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.9971   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.7080   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.4020   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    1.2661   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -0.4580   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    0.9670    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    0.5842    4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.4593    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.1559    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -2.0139   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.1244    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.6795    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  8  3  1  0
 23  9  1  0
 22 13  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END

1058
  Mrv0541 02231215122D          

 23 26  0  0  1  0            999 V2000
    3.8014    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -0.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015191

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2

> <INCHI_KEY>
FSVJFNAIGNNGKK-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O2

> <MOLECULAR_WEIGHT>
312.4061

> <EXACT_MASS>
312.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.839891396778825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclohexanecarbonyl-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3015625973333336

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37823322062147

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21911285258106628

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
88.7851

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
praziquantel

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015191
     RDKit          3D
Praziquantel
 47 50  0  0  0  0  0  0  0  0999 V2000
    2.0392    0.2567   -2.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.0623   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.4892   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    1.2539   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    1.0714   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.4170    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -0.8707    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.7314    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.5426   -1.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.9098   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.4763   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.3342   -3.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -0.2480   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.6361   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.3492   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.1033    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.5003    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.3041    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.2943    3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -0.6922    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -0.4820    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.9188   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.7524   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    1.1765    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    2.3575   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.0688   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.5389    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    1.4354   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -0.4949    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.9673   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.2785    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.9349    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.7456    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.6725   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -0.3341   -3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.9971   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.7080   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.4020   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    1.2661   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -0.4580   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    0.9670    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    0.5842    4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.4593    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.1559    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -2.0139   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.1244    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.6795    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  8  3  1  0
 23  9  1  0
 22 13  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1058                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       7.096   2.706   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.834  -3.545   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      11.193  -1.182   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       8.421   0.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.193   0.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.753   0.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.816   1.182   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747  -1.139   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.423   1.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.090   1.166   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.411  -1.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.086   0.411   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.526   1.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.526  -1.952   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.421  -1.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080  -1.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.860  -1.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.816  -2.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860   0.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.502   2.732   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.261   1.139   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.885   3.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.274   2.743   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   18                                                            
CONECT    3    5   14   18                                                  
CONECT    4    7   10   15                                                  
CONECT    5    3    7   13                                                  
CONECT    6    8    9   10                                                  
CONECT    7    4    5                                                       
CONECT    8    6   11                                                       
CONECT    9    6   12                                                       
CONECT   10    1    4    6                                                  
CONECT   11    8   16                                                       
CONECT   12    9   16                                                       
CONECT   13    5   19   20                                                  
CONECT   14    3   17                                                       
CONECT   15    4   18                                                       
CONECT   16   11   12                                                       
CONECT   17   14   19                                                       
CONECT   18    2    3   15                                                  
CONECT   19   13   17   21                                                  
CONECT   20   13   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0015191
HETATM    1  O1  UNL     1       2.039   0.257  -2.619  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.511   0.062  -1.478  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.286   0.489  -0.281  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.465   1.254  -0.740  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.745   1.071  -0.027  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.045  -0.417   0.203  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.925  -0.871   1.104  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.569  -0.731   0.527  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.236  -0.543  -1.443  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.377  -0.910  -2.711  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.806  -0.476  -2.724  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.373  -0.334  -3.818  1.00  0.00           O  
HETATM   13  N2  UNL     1      -2.442  -0.248  -1.446  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.586   0.636  -1.464  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.503   0.349  -0.285  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.740   0.103   0.942  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.316   0.500   2.152  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.650   0.304   3.342  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.400  -0.294   3.311  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.815  -0.692   2.133  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.514  -0.482   0.928  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.882  -0.919  -0.334  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.386  -0.752  -0.177  1.00  0.00           C  
HETATM   24  H1  UNL     1       1.588   1.177   0.282  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.221   2.357  -0.712  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.663   1.069  -1.837  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.781   1.539   0.985  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.571   1.435  -0.671  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.991  -0.495   0.750  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.072  -0.967  -0.755  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.040  -0.279   2.058  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.093  -1.935   1.361  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.859  -0.746   1.407  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.343  -1.672  -0.035  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.138  -0.334  -3.502  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.328  -1.997  -2.905  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.307   1.708  -1.529  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.162   0.402  -2.383  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.111   1.266  -0.143  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.219  -0.458  -0.539  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.292   0.967   2.171  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.032   0.584   4.312  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.857  -0.459   4.231  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.849  -1.156   2.093  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.067  -2.014  -0.491  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.152   0.124   0.465  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.017  -1.680   0.292  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    8   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8   33   34
CONECT    9   10   23
CONECT   10   11   35   36
CONECT   11   12   12   13
CONECT   13   14   22
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   17   21
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22
CONECT   22   23   45
CONECT   23   46   47
END

HMDB0015191
     RDKit          3D
Praziquantel
 47 50  0  0  0  0  0  0  0  0999 V2000
    2.0392    0.2567   -2.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.0623   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.4892   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    1.2539   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    1.0714   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.4170    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -0.8707    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.7314    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.5426   -1.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -0.9098   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.4763   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.3342   -3.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -0.2480   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.6361   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    0.3492   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.1033    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.5003    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.3041    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -0.2943    3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -0.6922    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -0.4820    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.9188   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.7524   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    1.1765    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    2.3575   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.0688   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    1.5389    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    1.4354   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -0.4949    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.9673   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.2785    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.9349    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.7456    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.6725   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -0.3341   -3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.9971   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.7080   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621    0.4020   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    1.2661   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -0.4580   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    0.9670    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    0.5842    4.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.4593    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.1559    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -2.0139   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    0.1244    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.6795    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  8  3  1  0
 23  9  1  0
 22 13  1  0
 21 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Biltricide	Kegg
Cisticid	HMDB
Praziquantel, (+-)-isomer	HMDB
Cesol	HMDB
Droncit	HMDB
Pyquiton	HMDB
8440, EMBAY	HMDB
EMBAY 8440	HMDB
Traziquantel	HMDB
Bayer brand OF praziquantel	HMDB
Cysticide	HMDB
Drontsit	HMDB
Merck brand OF praziquantel	HMDB
Prasiquantel	HMDB
Praziquantel, (R)-isomer	HMDB
Praziquantel, (S)-isomer	HMDB

Chemical Formula

C₁₉H₂₄N₂O₂

Average Molecular Weight

312.4061

Monoisotopic Molecular Weight

312.183778022

IUPAC Name

2-cyclohexanecarbonyl-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one

Traditional Name

praziquantel

CAS Registry Number

55268-74-1

SMILES

O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1

InChI Identifier

InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2

InChI Key

FSVJFNAIGNNGKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Tetrahydroisoquinoline
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	136 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.38 g/L	Not Available
LogP	2.5	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	176.489	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000981

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.79 m³·mol⁻¹	ChemAxon
Polarizability	34.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.811	31661259
DarkChem	[M-H]-	167.712	31661259
DeepCCS	[M-2H]-	208.096	30932474
DeepCCS	[M+Na]+	183.768	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.7	32859911
AllCCS	[M+NH4]+	178.4	32859911
AllCCS	[M+Na]+	179.2	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.1	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Praziquantel	O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1	3757.6	Standard polar	33892256
Praziquantel	O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1	2784.5	Standard non polar	33892256
Praziquantel	O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1	2972.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Praziquantel GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-7930000000-05d6aebf5ed35e2ca171	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Praziquantel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Praziquantel 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 - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-03di-0019000000-066af1bbcb832fac2ff4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-0udi-0092000000-2572aab54fdc9ff2617e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-0udi-0790000000-bba67a778d41524cdf76	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-00e9-0910000000-412442e38f79438b5893	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-0089-0900000000-b663739905edd86c61cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QFT , positive-QTOF	splash10-0ik9-0049000000-02c2bbc25fcb21061ef8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QFT , positive-QTOF	splash10-0udi-2190000000-eca5b2601627401a5544	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QFT , positive-QTOF	splash10-0f89-8980000000-5102a741f0625afd5c7a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QFT , positive-QTOF	splash10-001i-5910000000-2a141277a2d28d23bfd0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QFT , positive-QTOF	splash10-001i-4900000000-77a7f036670b581c354c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QFT , positive-QTOF	splash10-001i-3900000000-21cde0d9fc368991b837	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-03di-0019000000-9fdf91e83d7fd02342cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-0udi-0092000000-0dbdbc1e5a8153d5764a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-0udi-0490000000-472ed6570d02d80aef23	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-0fl0-0920000000-4b4b7e731ba9ab20d076	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel LC-ESI-QTOF , positive-QTOF	splash10-0089-0900000000-c5ff862373e835bc247f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel , positive-QTOF	splash10-0w29-0598000000-5f9aeabd10ef70166cb6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel , positive-QTOF	splash10-0ik9-2698000000-8cf56d1fd2138bc420ec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Praziquantel 10V, Positive-QTOF	splash10-03di-0019000000-9fdf91e83d7fd02342cc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Praziquantel 10V, Positive-QTOF	splash10-03di-0119000000-50384e17c4f9ff2e5be8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Praziquantel 20V, Positive-QTOF	splash10-03di-9745000000-dd8f1d3da9f40d23dbb8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Praziquantel 40V, Positive-QTOF	splash10-052f-9100000000-a5a902fbcf0c2014e89e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Praziquantel 10V, Negative-QTOF	splash10-03di-0509000000-54e49ad68f6497bb8e2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Praziquantel 20V, Negative-QTOF	splash10-03di-2579000000-7a3202d56fafe8116916	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Praziquantel 40V, Negative-QTOF	splash10-001i-2900000000-d789e8aed019f29aa608	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01058	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01058	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01058

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4722

KEGG Compound ID

C07367

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Praziquantel

METLIN ID

Not Available

PubChem Compound

4891

PDB ID

Not Available

ChEBI ID

199024

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

McManus DP, Loukas A: Current status of vaccines for schistosomiasis. Clin Microbiol Rev. 2008 Jan;21(1):225-42. doi: 10.1128/CMR.00046-07. [PubMed:18202444 ]
Doenhoff MJ, Cioli D, Utzinger J: Praziquantel: mechanisms of action, resistance and new derivatives for schistosomiasis. Curr Opin Infect Dis. 2008 Dec;21(6):659-67. doi: 10.1097/QCO.0b013e328318978f. [PubMed:18978535 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

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 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

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

Enzyme Details

4. Cytochrome P450 2D6

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

References

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

Enzyme Details

5. Cytochrome P450 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

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 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

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 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 ]

Showing metabocard for Praziquantel (HMDB0015191)

MOL for HMDB0015191 (Praziquantel)

3D MOL for HMDB0015191 (Praziquantel)

3D SDF for HMDB0015191 (Praziquantel)

3D-SDF for HMDB0015191 (Praziquantel)

PDB for HMDB0015191 (Praziquantel)

3D PDB for HMDB0015191 (Praziquantel)

SMILES for HMDB0015191 (Praziquantel)

INCHI for HMDB0015191 (Praziquantel)

Structure for HMDB0015191 (Praziquantel)

3D Structure for HMDB0015191 (Praziquantel)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

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