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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014531

Secondary Accession Numbers

HMDB14531

Metabolite Identification

Common Name

Procyclidine

Description

Procyclidine is only found in individuals that have used or taken this drug. It is a muscarinic antagonist that crosses the blood-brain barrier and is used in the treatment of drug-induced extrapyramidal disorders and in parkinsonism. [PubChem]The mechanism of action is unknown. It is thought that Procyclidine acts by blocking central cholinergic receptors, and thus balancing cholinergic and dopaminergic activity in the basal ganglia. Many of its effects are due to its pharmacologic similarities with atropine. Procyclidine exerts an antispasmodic effect on smooth muscle, and may produce mydriasis and reduction in salivation.

Structure

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

HMDB0014531
     RDKit          3D
Procyclidine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7802    0.2613   -1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.1582   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.3000   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    0.6740   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.2921   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.2255    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.8151    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.7446   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -0.2267   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.5348    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.4567   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    3.7482   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    4.1119    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.1887    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    1.9106    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.8136    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.1769   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -3.1043    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -2.6235    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -1.4463   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.3345   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    1.0747   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.4509    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.2645   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.6381   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.8487   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.0370    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.2172    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.5414    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.8338    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.0435   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.7889   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.0017   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.5986   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    2.2346   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    4.4727   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    5.1277    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    3.4381    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.1754    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -0.9368    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.5023   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -2.1739   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -4.1344    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -3.0333    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -3.4476    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.4440    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -1.0494    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -1.7387   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.4071    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    0.2123   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9  5  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
M  END

387
  Mrv0541 02231214382D          

 21 23  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014531

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

> <INCHI_KEY>
WYDUSKDSKCASEF-UHFFFAOYSA-N

> <FORMULA>
C19H29NO

> <MOLECULAR_WEIGHT>
287.4397

> <EXACT_MASS>
287.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43463766671702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840035829959252

> <JCHEM_PKA_STRONGEST_BASIC>
9.44682993882947

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procyclidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014531
     RDKit          3D
Procyclidine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7802    0.2613   -1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.1582   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.3000   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    0.6740   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.2921   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.2255    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.8151    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.7446   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -0.2267   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.5348    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.4567   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    3.7482   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    4.1119    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.1887    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    1.9106    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.8136    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.1769   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -3.1043    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -2.6235    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -1.4463   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.3345   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    1.0747   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.4509    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.2645   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.6381   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.8487   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.0370    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.2172    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.5414    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.8338    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.0435   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.7889   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.0017   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.5986   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    2.2346   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    4.4727   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    5.1277    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    3.4381    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.1754    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -0.9368    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.5023   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -2.1739   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -4.1344    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -3.0333    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -3.4476    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.4440    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -1.0494    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -1.7387   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.4071    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    0.2123   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9  5  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 387                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.557   0.000   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       8.948  -1.334   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.097   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.097   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.431   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.764   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.637   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.431   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.764   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.097   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.407  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.097  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.853  -0.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.853  -2.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.317  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.317  -2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.431  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.764  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.431  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.764  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.097  -4.620   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   11   13   14                                                  
CONECT    3    4    5    6                                                  
CONECT    4    1    3    7   12                                             
CONECT    5    3    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   11                                                       
CONECT    8    5   10                                                       
CONECT    9    6   10                                                       
CONECT   10    8    9                                                       
CONECT   11    2    7                                                       
CONECT   12    4   17   18                                                  
CONECT   13    2   15                                                       
CONECT   14    2   16                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15                                                       
CONECT   17   12   19                                                       
CONECT   18   12   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0014531
HETATM    1  O1  UNL     1      -0.780   0.261  -1.774  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.657   0.158  -0.371  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.730  -0.300  -0.020  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.802   0.674  -0.494  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.100   0.292  -0.210  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.607   0.226   1.084  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.710  -0.815   1.005  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.162  -0.745  -0.453  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.947  -0.227  -1.189  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.933   1.535   0.148  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.596   2.457  -0.639  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.869   3.748  -0.183  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.468   4.112   1.081  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.804   3.189   1.867  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.540   1.911   1.404  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.668  -0.814   0.126  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.551  -2.177  -0.441  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.299  -3.104   0.517  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.698  -2.623   0.719  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.071  -1.446  -0.129  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.087  -0.334  -0.094  1.00  0.00           C  
HETATM   22  H1  UNL     1      -0.335   1.075  -2.126  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.762  -0.451   1.085  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.896  -1.265  -0.541  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.560   1.638  -0.000  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.656   0.849  -1.587  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.928  -0.037   1.896  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.073   1.217   1.366  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.538  -0.541   1.677  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.340  -1.834   1.275  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.018  -0.043  -0.487  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.444  -1.789  -0.770  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.523  -1.002  -1.852  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.348   0.599  -1.871  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.934   2.235  -1.651  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.391   4.473  -0.803  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.677   5.128   1.479  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.474   3.438   2.864  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.023   1.175   2.021  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.581  -0.937   1.251  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.533  -2.502  -0.579  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.047  -2.174  -1.432  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.241  -4.134   0.127  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.750  -3.033   1.481  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.409  -3.448   0.452  1.00  0.00           H  
HETATM   46  H25 UNL     1      -3.906  -2.444   1.799  1.00  0.00           H  
HETATM   47  H26 UNL     1      -5.035  -1.049   0.308  1.00  0.00           H  
HETATM   48  H27 UNL     1      -4.283  -1.739  -1.166  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.331   0.407   0.698  1.00  0.00           H  
HETATM   50  H29 UNL     1      -3.174   0.212  -1.060  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   10   16
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    9
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   33   34
CONECT   10   11   11   15
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   39
CONECT   16   17   21   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   49   50
END

HMDB0014531
     RDKit          3D
Procyclidine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7802    0.2613   -1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.1582   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.3000   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    0.6740   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.2921   -0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.2255    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -0.8151    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.7446   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -0.2267   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.5348    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.4567   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    3.7482   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    4.1119    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.1887    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    1.9106    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.8136    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.1769   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -3.1043    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -2.6235    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -1.4463   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.3345   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    1.0747   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.4509    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.2645   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    1.6381   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.8487   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.0370    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.2172    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.5414    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.8338    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.0435   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.7889   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.0017   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.5986   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    2.2346   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    4.4727   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    5.1277    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    3.4381    2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    1.1754    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -0.9368    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.5023   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -2.1739   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -4.1344    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -3.0333    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -3.4476    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.4440    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -1.0494    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -1.7387   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    0.4071    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    0.2123   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9  5  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol	ChEBI
Prociclidina	ChEBI
Procyclidinum	ChEBI
Tricyclamol	ChEBI
Glaxo wellcome brand OF procyclidine hydrochloride	HMDB
ICN brand OF procyclidine hydrochloride	HMDB
Mucinil	HMDB
Wellcome brand OF procyclidine hydrochloride	HMDB
Arpicolin	HMDB
Hydrochloride, procyclidine	HMDB
Monarch brand OF procyclidine hydrochloride	HMDB
Osnervan	HMDB
Procyclid	HMDB
Procyclidine hydrochloride	HMDB
GlaxoSmithKline brand OF procyclidine hydrochloride	HMDB
Rosemont brand OF procyclidine hydrochloride	HMDB
Kemadren	HMDB
Kemadrin	HMDB
Opus brand OF procyclidine hydrochloride	HMDB

Chemical Formula

C₁₉H₂₉NO

Average Molecular Weight

287.4397

Monoisotopic Molecular Weight

287.224914555

IUPAC Name

1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

Traditional Name

procyclidine

CAS Registry Number

77-37-2

SMILES

OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

InChI Key

WYDUSKDSKCASEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
1,3-aminoalcohol
Pyrrolidine
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organooxygen compound
Organopnictogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:8448 )
pyrrolidines (CHEBI:8448 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014531)

Source

Exogenous

Exogenous (HMDB: HMDB0014531)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Antimuscarinic (HMDB: HMDB0014531)

Pharmaceutical industry

Antiparkinson drug (HMDB: HMDB0014531)

Antidyskinesia agent (HMDB: HMDB0014531)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	86 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0098 g/L	Not Available
LogP	4.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	172.6	30932474
[M+H]+	Not Available	171.533	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000704

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0098 g/L	ALOGPS
logP	4.13	ALOGPS
logP	3.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.6 m³·mol⁻¹	ChemAxon
Polarizability	34.43 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	165.054	31661259
DarkChem	[M-H]-	162.511	31661259
DeepCCS	[M+H]+	170.243	30932474
DeepCCS	[M-H]-	167.885	30932474
DeepCCS	[M-2H]-	200.771	30932474
DeepCCS	[M+Na]+	176.336	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	177.1	32859911
AllCCS	[M+HCOO]-	177.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.72 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6892 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.55 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	66.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1289.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	183.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	368.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	432.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	619.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	901.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	336.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1122.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	549.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	251.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	62.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Procyclidine	OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1	2445.1	Standard polar	33892256
Procyclidine	OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1	2206.5	Standard non polar	33892256
Procyclidine	OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1	2137.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Procyclidine,1TMS,isomer #1	C[Si](C)(C)OC(CCN1CCCC1)(C1=CC=CC=C1)C1CCCCC1	2348.6	Semi standard non polar	33892256
Procyclidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCN1CCCC1)(C1=CC=CC=C1)C1CCCCC1	2601.0	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 - Procyclidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9510000000-bb5c957fcb63641b16df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Procyclidine GC-MS (1 TMS) - 70eV, Positive	splash10-00c3-9371000000-a8f31f6dd1ab688edc1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Procyclidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9010000000-7d7f1b16f54aaca37f10	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 10V, Positive-QTOF	splash10-00dr-0090000000-346bcbb2ab2d7175b1bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 20V, Positive-QTOF	splash10-001i-9240000000-b149734e30140564cb67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 40V, Positive-QTOF	splash10-0a4l-9210000000-752d38a1eb305bdc9d05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 10V, Negative-QTOF	splash10-000i-0090000000-15b4d4f82fafa22bb285	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 20V, Negative-QTOF	splash10-0079-9080000000-bcb7857676f4ed8009ed	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 40V, Negative-QTOF	splash10-00di-9010000000-1fd43c480f58b0322708	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 10V, Positive-QTOF	splash10-000i-0090000000-2c6fa3370147096c5f4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 20V, Positive-QTOF	splash10-001i-9020000000-24b280b9f79606f08243	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 40V, Positive-QTOF	splash10-001r-9410000000-06aeaae65e74e5546cf4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 10V, Negative-QTOF	splash10-000i-0090000000-8ae387832bf542033b12	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 20V, Negative-QTOF	splash10-000i-1490000000-6ae75c02122c9e6e0e04	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Procyclidine 40V, Negative-QTOF	splash10-001i-0490000000-f468d30ac48d7ded8da4	2021-09-24	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 DB00387	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00387	21059682	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

DB00387

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4750

KEGG Compound ID

C07378

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Procyclidine

METLIN ID

Not Available

PubChem Compound

4919

PDB ID

Not Available

ChEBI ID

8448

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

Theodoridis GC, Stark L: Central role of solar information flow in pregenetic evolution. J Theor Biol. 1971 Jun;31(3):377-88. [PubMed:5556140 ]

Enzymes

Enzyme Details

1. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Myhrer T: Identification of neuronal target areas for nerve agents and specification of receptors for pharmacological treatment. Neurotoxicology. 2010 Dec;31(6):629-38. doi: 10.1016/j.neuro.2010.07.002. Epub 2010 Jul 17. [PubMed:20624420 ]
Waelbroeck M, Camus J, Tastenoy M, Mutschler E, Strohmann C, Tacke R, Schjelderup L, Aasen A, Lambrecht G, Christophe J: Stereoselective interaction of procyclidine, hexahydro-difenidol, hexbutinol and oxyphencyclimine, and of related antagonists, with four muscarinic receptors. Eur J Pharmacol. 1992 Sep 1;227(1):33-42. [PubMed:1426023 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Larson EW, Pfenning MA, Richelson E: Selectivity of antimuscarinic compounds for muscarinic receptors of human brain and heart. Psychopharmacology (Berl). 1991;103(2):162-5. [PubMed:2027917 ]
Waelbroeck M, Camus J, Tastenoy M, Lambrecht G, Mutschler E, Tacke R, Christophe J: Stereoselectivity of procyclidine binding to muscarinic receptor subtypes M1, M2 and M4. Eur J Pharmacol. 1990 Sep 18;189(2-3):135-42. [PubMed:2253700 ]
Myhrer T: Identification of neuronal target areas for nerve agents and specification of receptors for pharmacological treatment. Neurotoxicology. 2010 Dec;31(6):629-38. doi: 10.1016/j.neuro.2010.07.002. Epub 2010 Jul 17. [PubMed:20624420 ]
Waelbroeck M, Camus J, Tastenoy M, Mutschler E, Strohmann C, Tacke R, Schjelderup L, Aasen A, Lambrecht G, Christophe J: Stereoselective interaction of procyclidine, hexahydro-difenidol, hexbutinol and oxyphencyclimine, and of related antagonists, with four muscarinic receptors. Eur J Pharmacol. 1992 Sep 1;227(1):33-42. [PubMed:1426023 ]

Enzyme Details

3. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Larson EW, Pfenning MA, Richelson E: Selectivity of antimuscarinic compounds for muscarinic receptors of human brain and heart. Psychopharmacology (Berl). 1991;103(2):162-5. [PubMed:2027917 ]
Waelbroeck M, Camus J, Tastenoy M, Lambrecht G, Mutschler E, Tacke R, Christophe J: Stereoselectivity of procyclidine binding to muscarinic receptor subtypes M1, M2 and M4. Eur J Pharmacol. 1990 Sep 18;189(2-3):135-42. [PubMed:2253700 ]
Myhrer T: Identification of neuronal target areas for nerve agents and specification of receptors for pharmacological treatment. Neurotoxicology. 2010 Dec;31(6):629-38. doi: 10.1016/j.neuro.2010.07.002. Epub 2010 Jul 17. [PubMed:20624420 ]
Waelbroeck M, Camus J, Tastenoy M, Mutschler E, Strohmann C, Tacke R, Schjelderup L, Aasen A, Lambrecht G, Christophe J: Stereoselective interaction of procyclidine, hexahydro-difenidol, hexbutinol and oxyphencyclimine, and of related antagonists, with four muscarinic receptors. Eur J Pharmacol. 1992 Sep 1;227(1):33-42. [PubMed:1426023 ]

Enzyme Details

4. Muscarinic acetylcholine receptor M4

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is inhibition of adenylate cyclase
Gene Name:: CHRM4
Uniprot ID:: P08173
Molecular weight:: 53048.7

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Waelbroeck M, Camus J, Tastenoy M, Lambrecht G, Mutschler E, Tacke R, Christophe J: Stereoselectivity of procyclidine binding to muscarinic receptor subtypes M1, M2 and M4. Eur J Pharmacol. 1990 Sep 18;189(2-3):135-42. [PubMed:2253700 ]
Alberts P: Classification of the presynaptic muscarinic receptor subtype that regulates 3H-acetylcholine secretion in the guinea pig urinary bladder in vitro. J Pharmacol Exp Ther. 1995 Jul;274(1):458-68. [PubMed:7616431 ]
Myhrer T: Identification of neuronal target areas for nerve agents and specification of receptors for pharmacological treatment. Neurotoxicology. 2010 Dec;31(6):629-38. doi: 10.1016/j.neuro.2010.07.002. Epub 2010 Jul 17. [PubMed:20624420 ]
Waelbroeck M, Camus J, Tastenoy M, Mutschler E, Strohmann C, Tacke R, Schjelderup L, Aasen A, Lambrecht G, Christophe J: Stereoselective interaction of procyclidine, hexahydro-difenidol, hexbutinol and oxyphencyclimine, and of related antagonists, with four muscarinic receptors. Eur J Pharmacol. 1992 Sep 1;227(1):33-42. [PubMed:1426023 ]

Showing metabocard for Procyclidine (HMDB0014531)

MOL for HMDB0014531 (Procyclidine)

3D MOL for HMDB0014531 (Procyclidine)

3D SDF for HMDB0014531 (Procyclidine)

3D-SDF for HMDB0014531 (Procyclidine)

PDB for HMDB0014531 (Procyclidine)

3D PDB for HMDB0014531 (Procyclidine)

SMILES for HMDB0014531 (Procyclidine)

INCHI for HMDB0014531 (Procyclidine)

Structure for HMDB0014531 (Procyclidine)

3D Structure for HMDB0014531 (Procyclidine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References