Hmdb loader

Showing metabocard for Cinnarizine (HMDB0014708)

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enzymes (15) Show 15 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:43 UTC
HMDB IDHMDB0014708
Secondary Accession Numbers
  • HMDB14708
Metabolite Identification
Common NameCinnarizine
DescriptionCinnarizine is an anti-histaminic drug which is mainly used for the control of vomiting due to motion sickness. Cinnarizine was first synthesized by Janssen Pharmaceutica in 1955. It acts by interfering with the signal transmission between vestibular apparatus of the inner ear and the vomiting centre of the hypothalamus. The disparity of signal processing between inner ear motion receptors and the visual senses is abolished, so that the confusion of brain whether the individual is moving or standing is reduced. Vomiting in motion sickness is actually a physiological compensatory mechanism of the brain to keep the individual from moving so that it can adjust to the signal perception. Cinnarizine could be also viewed as a nootropic drug because of its vasorelaxating abilities (due to calcium channel blockage), which happen mostly in brain. It is also effectively combined with other nootropics, primarily piracetam; in such combination each drug potentiate the other in boosting brain oxygen supply.
Structure
Data?1582753211
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014708 (Cinnarizine)

568
  Mrv0541 02231214462D          

 28 31  0  0  0  0            999 V2000
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  2  3  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014708 (Cinnarizine)

HMDB0014708
     RDKit          3D
Cinnarizine
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3892    0.2968    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.0078    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    0.0669    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891    0.4554   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    0.5013   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    0.1613   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788   -0.2315    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -0.2848    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.1943    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.7364    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.8166    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.8947    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.0340   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    0.5026   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.4894   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.2305   -2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.0818   -3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -2.2738   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.5682   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -1.6867   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.2991    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    1.0501    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853    1.7614    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802    2.7237    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    2.9892    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    2.2686    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    0.6496   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.4492   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    0.6233   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.3370    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.7351   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    0.8118   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883    0.1759   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537   -0.5094    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506   -0.6040    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.0649    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.2278    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.0372    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -1.7375    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -1.9328    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.8900    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.2513   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.7001   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.7835   -4.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402   -2.9297   -3.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -3.5052   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.9484    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.3101   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    1.5508    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234    3.2928    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    3.7586    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    2.5050    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.4645    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.0215   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -0.1940   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3814   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
  8  3  1  0
 28 10  1  0
 20 15  1  0
 26 21  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END
Download

3D SDF for HMDB0014708 (Cinnarizine)

568
  Mrv0541 02231214462D          

 28 31  0  0  0  0            999 V2000
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  2  3  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014708

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2

> <INCHI_KEY>
DERZBLKQOCDDDZ-UHFFFAOYSA-N

> <FORMULA>
C26H28N2

> <MOLECULAR_WEIGHT>
368.5139

> <EXACT_MASS>
368.225248906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96337681178743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-(3-phenylprop-2-en-1-yl)piperazine

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.88039114

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.398543592576612

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
119.86480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnarizine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014708 (Cinnarizine)

HMDB0014708
     RDKit          3D
Cinnarizine
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3892    0.2968    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.0078    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    0.0669    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891    0.4554   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    0.5013   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    0.1613   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788   -0.2315    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -0.2848    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.1943    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.7364    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.8166    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.8947    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.0340   -0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    0.5026   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.4894   -1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.2305   -2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.0818   -3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -2.2738   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.5682   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -1.6867   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.2991    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    1.0501    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853    1.7614    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802    2.7237    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    2.9892    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    2.2686    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    0.6496   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -0.4492   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    0.6233   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.3370    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.7351   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    0.8118   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3883    0.1759   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537   -0.5094    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506   -0.6040    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.0649    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.2278    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.0372    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -1.7375    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -1.9328    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.8900    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    1.2513   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    0.7001   -3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.7835   -4.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402   -2.9297   -3.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -3.5052   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.9484    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.3101   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    1.5508    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234    3.2928    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    3.7586    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    2.5050    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.4645    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.0215   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -0.1940   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3814   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
  8  3  1  0
 28 10  1  0
 20 15  1  0
 26 21  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END
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PDB for HMDB0014708 (Cinnarizine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 568                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       7.081  -2.695   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       7.081   0.385   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -4.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.748  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415  -5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -5.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748  -4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748  -6.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -6.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.082  -5.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414  -7.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748  -7.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.080  -5.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415   4.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.082  -6.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080  -6.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.748   6.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.082   4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.082   7.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.416   5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.416   6.545   0.000  0.00  0.00           C+0
CONECT    1    3    4    5                                                  
CONECT    2    6    7    8                                                  
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    1    9   10                                                  
CONECT    6    2    3                                                       
CONECT    7    2    4                                                       
CONECT    8    2   11                                                       
CONECT    9    5   12   14                                                  
CONECT   10    5   13   15                                                  
CONECT   11    8   20                                                       
CONECT   12    9   16                                                       
CONECT   13   10   17                                                       
CONECT   14    9   18                                                       
CONECT   15   10   19                                                       
CONECT   16   12   21                                                       
CONECT   17   13   22                                                       
CONECT   18   14   21                                                       
CONECT   19   15   22                                                       
CONECT   20   11   23                                                       
CONECT   21   16   18                                                       
CONECT   22   17   19                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   28                                                       
CONECT   28   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END
Download

3D PDB for HMDB0014708 (Cinnarizine)

COMPND    HMDB0014708
HETATM    1  C1  UNL     1       3.389   0.297   0.704  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.517  -0.008   1.304  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.805   0.067   0.651  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.989   0.455  -0.639  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.272   0.501  -1.201  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.386   0.161  -0.485  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.179  -0.231   0.826  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.937  -0.285   1.398  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.114   0.194   1.440  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.190  -0.736   0.859  1.00  0.00           N  
HETATM   11  C10 UNL     1      -0.001  -0.817   1.671  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.268  -0.895   0.841  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.359   0.034  -0.180  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.543   0.503  -0.738  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.389  -0.489  -1.466  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.826  -0.230  -2.775  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.607  -1.082  -3.491  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.016  -2.274  -2.940  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.617  -2.568  -1.671  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.814  -1.687  -0.944  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.394   1.299   0.202  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.742   1.050   0.247  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.585   1.761   1.107  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.080   2.724   1.923  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.731   2.989   1.893  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.898   2.269   1.027  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.128   0.650  -0.576  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.939  -0.449  -0.503  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.447   0.623  -0.316  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.495  -0.337   2.355  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.167   0.735  -1.258  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.399   0.812  -2.225  1.00  0.00           H  
HETATM   33  H5  UNL     1       9.388   0.176  -0.856  1.00  0.00           H  
HETATM   34  H6  UNL     1       9.054  -0.509   1.421  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.851  -0.604   2.438  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.319  -0.065   2.513  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.659   1.228   1.383  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.013   0.037   2.368  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.078  -1.737   2.276  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.220  -1.933   0.390  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.096  -0.890   1.590  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.236   1.251  -1.543  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.518   0.700  -3.228  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.892  -0.784  -4.507  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.640  -2.930  -3.544  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.935  -3.505  -1.233  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.532  -1.948   0.048  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.190   0.310  -0.368  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.631   1.551   1.125  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.723   3.293   2.604  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.352   3.759   2.551  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.849   2.505   1.033  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.097   1.465   0.133  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.182   1.021  -1.628  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.835  -0.194  -1.054  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.500  -1.381  -0.953  1.00  0.00           H  
CONECT    1    2    2    9   29
CONECT    2    3   30
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8   35
CONECT    9   10   36   37
CONECT   10   11   28
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   27
CONECT   14   15   21   42
CONECT   15   16   16   20
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   47
CONECT   21   22   22   26
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   52
CONECT   27   28   53   54
CONECT   28   55   56
END
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SMILES for HMDB0014708 (Cinnarizine)

C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0014708 (Cinnarizine)

InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC26H28N2
Average Molecular Weight368.5139
Monoisotopic Molecular Weight368.225248906
IUPAC Name1-(diphenylmethyl)-4-(3-phenylprop-2-en-1-yl)piperazine
Traditional Namecinnarizine
CAS Registry Number298-57-7
SMILES
C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2
InChI KeyDERZBLKQOCDDDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Styrene
  • Aralkylamine
  • N-alkylpiperazine
  • 1,4-diazinane
  • Piperazine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0017 g/LNot Available
LogP5.3Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM206.230932474
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP5.19ALOGPS
logP5.88ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)8.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity119.86 m³·mol⁻¹ChemAxon
Polarizability43.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+188.36931661259
DarkChem[M-H]-187.59631661259
DeepCCS[M+H]+186.70330932474
DeepCCS[M-H]-184.34530932474
DeepCCS[M-2H]-218.55630932474
DeepCCS[M+Na]+193.8130932474
AllCCS[M+H]+196.132859911
AllCCS[M+H-H2O]+193.332859911
AllCCS[M+NH4]+198.732859911
AllCCS[M+Na]+199.432859911
AllCCS[M-H]-195.632859911
AllCCS[M+Na-2H]-195.032859911
AllCCS[M+HCOO]-194.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CinnarizineC(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C13807.0Standard polar33892256
CinnarizineC(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C13111.6Standard non polar33892256
CinnarizineC(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C13060.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinnarizine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0970000000-46b22af17c83f41c0b792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinnarizine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 10V, Positive-QTOFsplash10-014i-0219000000-675f13add4c10c3ad62f2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 20V, Positive-QTOFsplash10-014i-1943000000-f6590cd5feec75a73b612017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 40V, Positive-QTOFsplash10-014i-1900000000-a9c864770658b441961c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 10V, Negative-QTOFsplash10-014i-0009000000-deec46756ddbeb96cde82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 20V, Negative-QTOFsplash10-0gb9-0179000000-30d60e48e3225ac9d20e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 40V, Negative-QTOFsplash10-006x-7940000000-df85bd89cf9513a963832017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 10V, Positive-QTOFsplash10-014i-0908000000-1e4428111c90f6cb466f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 20V, Positive-QTOFsplash10-014i-0900000000-c692fb05e504a5da303a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 40V, Positive-QTOFsplash10-014i-0900000000-1ebe4db6c001bc4886062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 10V, Negative-QTOFsplash10-014i-0009000000-a018cfee1a374207513e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 20V, Negative-QTOFsplash10-014i-0009000000-a1fc57ee27e30862c1f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnarizine 40V, Negative-QTOFsplash10-014i-3933000000-9a496f17754de7ad0ec02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00568 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00568 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00568
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1264793
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCinnarizine
METLIN IDNot Available
PubChem Compound1547484
PDB IDNot Available
ChEBI ID31403
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

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
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 2B6
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 1A1
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:
CYP1A1
Uniprot ID:
P04798
Molecular weight:
58164.815
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 2A6
General function:
Involved in monooxygenase activity
Specific function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular weight:
56517.005
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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. D(2) dopamine receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:
DRD2
Uniprot ID:
P14416
Molecular weight:
50618.9
References
  1. Brucke T, Wober C, Podreka I, Wober-Bingol C, Asenbaum S, Aull S, Wenger S, Ilieva D, Harasko-van der Meer C, Wessely P, et al.: D2 receptor blockade by flunarizine and cinnarizine explains extrapyramidal side effects. A SPECT study. J Cereb Blood Flow Metab. 1995 May;15(3):513-8. [PubMed:7714010 ]
  2. Kuzuhara S: [Drug-induced parkinsonism]. Nihon Rinsho. 1997 Jan;55(1):112-7. [PubMed:9014432 ]
Enzyme Details
8. Voltage-dependent L-type calcium channel subunit alpha-1D
General function:
Involved in ion channel activity
Specific function:
Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1D gives rise to L-type calcium currents. Long-lasting (L-type) calcium channels belong to the 'high-voltage activated' (HVA) group. They are blocked by dihydropyridines (DHP), phenylalkylamines, benzothiazepines, and by omega-agatoxin-IIIA (omega-Aga-IIIA). They are however insensitive to omega-conotoxin- GVIA (omega-CTx-GVIA) and omega-agatoxin-IVA (omega-Aga-IVA)
Gene Name:
CACNA1D
Uniprot ID:
Q01668
Molecular weight:
245138.8
References
  1. Singh BN: The mechanism of action of calcium antagonists relative to their clinical applications. Br J Clin Pharmacol. 1986;21 Suppl 2:109S-121S. [PubMed:3530295 ]
  2. Cohen CJ, Spires S, Van Skiver D: Block of T-type Ca channels in guinea pig atrial cells by antiarrhythmic agents and Ca channel antagonists. J Gen Physiol. 1992 Oct;100(4):703-28. [PubMed:1281221 ]
Enzyme Details
9. Voltage-dependent L-type calcium channel subunit alpha-1C
General function:
Involved in ion channel activity
Specific function:
Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1C gives rise to L-type calcium currents. Long-lasting (L-type) calcium channels belong to the 'high-voltage activated' (HVA) group. They are blocked by dihydropyridines (DHP), phenylalkylamines, benzothiazepines, and by omega-agatoxin-IIIA (omega-Aga-IIIA). They are however insensitive to omega-conotoxin- GVIA (omega-CTx-GVIA) and omega-agatoxin-IVA (omega-Aga-IVA). Calcium channels containing the alpha-1C subunit play an important role in excitation-contraction coupling in the heart. The various isoforms display marked differences in the sensitivity to DHP compounds. Binding of calmodulin or CABP1 at the same regulatory sites results in an opposit effects on the channel function
Gene Name:
CACNA1C
Uniprot ID:
Q13936
Molecular weight:
248974.1
References
  1. Singh BN: The mechanism of action of calcium antagonists relative to their clinical applications. Br J Clin Pharmacol. 1986;21 Suppl 2:109S-121S. [PubMed:3530295 ]
  2. Cohen CJ, Spires S, Van Skiver D: Block of T-type Ca channels in guinea pig atrial cells by antiarrhythmic agents and Ca channel antagonists. J Gen Physiol. 1992 Oct;100(4):703-28. [PubMed:1281221 ]
Enzyme Details
10. 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
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  2. Paton DM, Webster DR: Clinical pharmacokinetics of H1-receptor antagonists (the antihistamines). Clin Pharmacokinet. 1985 Nov-Dec;10(6):477-97. [PubMed:2866055 ]

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters