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Showing metabocard for 8-Hydroxycarvedilol (HMDB0013946)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (17)transporters (1) Show 18 proteinsXML
enzymes (17)transporters (1) Show 18 proteins
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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:33 UTC
Update Date2021-09-14 14:58:52 UTC
HMDB IDHMDB0013946
Secondary Accession Numbers
  • HMDB13946
Metabolite Identification
Common Name8-Hydroxycarvedilol
Description8-Hydroxycarvedilol belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 8-Hydroxycarvedilol is a very strong basic compound (based on its pKa). 8-Hydroxycarvedilol is only found in individuals that have used or taken Carvedilol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013946 (8-Hydroxycarvedilol)

  Mrv0541 06191310332D          

 31 34  0  0  0  0            999 V2000
   14.2598   -4.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318   -5.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475   -8.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -9.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -6.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2137   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   -5.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8047   -4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0857   -6.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3658   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6313   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666   -7.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -8.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -9.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746   -9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9283  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106  -10.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6643  -11.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555  -11.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208   -9.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 18 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013946 (8-Hydroxycarvedilol)

HMDB0013946
     RDKit          3D
8-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6709   -1.1248   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.9104   -2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -1.5054   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -2.2950   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -2.9043    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -2.7172    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -1.9120    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.2955   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.5128   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -0.0613   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.8164   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.2009   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.0524    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3174    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.2456    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.0836    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.2008    1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.7212    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    1.2860    3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    1.7773    3.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.7026    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1405    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    0.9380    0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3401   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.0883   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    0.1098   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.6863   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -0.8795   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.4595   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    0.1396   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6488    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -2.2043   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -0.5115   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.8777   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692   -2.4670   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -3.5165    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -3.1792    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.7798    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.4358   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.9585   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.7801   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4042    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.4843   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.8580    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    2.4232    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.0461    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.3984    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.6903    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.4022    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.3094    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    2.2315    4.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    2.0752    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229    1.2065    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.5441   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.0021   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.3538   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.6224   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  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
 14 16  1  0
 16 17  1  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
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  8  3  1  0
 31 18  1  0
 31 22  2  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END
Download

3D SDF for HMDB0013946 (8-Hydroxycarvedilol)

  Mrv0541 06191310332D          

 31 34  0  0  0  0            999 V2000
   14.2598   -4.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318   -5.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475   -8.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -9.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -6.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2137   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   -5.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8047   -4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0857   -6.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3658   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6313   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666   -7.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -8.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -9.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746   -9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9283  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106  -10.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6643  -11.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555  -11.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208   -9.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013946

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3

> <INCHI_KEY>
GPPVNZVFGNMPNR-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01173559725855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8453399534547703

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.074918846090629

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691079097231635

> <JCHEM_PKA_STRONGEST_BASIC>
8.689794601609917

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013946 (8-Hydroxycarvedilol)

HMDB0013946
     RDKit          3D
8-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6709   -1.1248   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.9104   -2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -1.5054   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -2.2950   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -2.9043    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -2.7172    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -1.9120    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.2955   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.5128   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -0.0613   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.8164   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.2009   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.0524    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3174    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.2456    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.0836    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.2008    1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.7212    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    1.2860    3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    1.7773    3.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.7026    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1405    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    0.9380    0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3401   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.0883   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    0.1098   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.6863   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -0.8795   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.4595   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    0.1396   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6488    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -2.2043   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -0.5115   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.8777   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692   -2.4670   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -3.5165    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -3.1792    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.7798    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.4358   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.9585   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.7801   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4042    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.4843   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.8580    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    2.4232    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.0461    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.3984    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.6903    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.4022    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.3094    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    2.2315    4.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    2.0752    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229    1.2065    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.5441   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.0021   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.3538   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.6224   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  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
 14 16  1  0
 16 17  1  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
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  8  3  1  0
 31 18  1  0
 31 22  2  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END
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PDB for HMDB0013946 (8-Hydroxycarvedilol)

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  O   UNK     0      26.618  -7.500   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.633 -10.418   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.209 -16.502   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.189 -17.107   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      25.286  -2.462   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      27.667 -12.730   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.056  -4.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.516  -4.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.532  -3.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.040  -3.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.111  -6.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.143 -10.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.635  -8.656   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.160 -11.271   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.096  -3.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.462  -6.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.683  -5.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.477  -3.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.178  -4.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.684 -13.886   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.890  -5.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.394  -4.194   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.191 -15.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.716 -17.961   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.206 -18.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.733 -19.117   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.713 -19.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.240 -20.576   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.730 -20.879   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.679 -17.410   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.018  -1.540   0.000  0.00  0.00           O+0
CONECT    1   11   13                                                       
CONECT    2   12                                                            
CONECT    3   23   24                                                       
CONECT    4   25   30                                                       
CONECT    5    9   10                                                       
CONECT    6   14   20                                                       
CONECT    7    8    9   11                                                  
CONECT    8    7   10   16                                                  
CONECT    9    5    7   15                                                  
CONECT   10    5    8   18                                                  
CONECT   11    1    7   17                                                  
CONECT   12    2   13   14                                                  
CONECT   13    1   12                                                       
CONECT   14    6   12                                                       
CONECT   15    9   19                                                       
CONECT   16    8   21                                                       
CONECT   17   11   19                                                       
CONECT   18   10   22   31                                                  
CONECT   19   15   17                                                       
CONECT   20    6   23                                                       
CONECT   21   16   22                                                       
CONECT   22   18   21                                                       
CONECT   23    3   20                                                       
CONECT   24    3   25   26                                                  
CONECT   25    4   24   27                                                  
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30    4                                                            
CONECT   31   18                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END
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3D PDB for HMDB0013946 (8-Hydroxycarvedilol)

COMPND    HMDB0013946
HETATM    1  C1  UNL     1       7.671  -1.125  -2.734  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.320  -0.910  -2.376  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.830  -1.505  -1.235  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.624  -2.295  -0.448  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.169  -2.904   0.697  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.870  -2.717   1.070  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.062  -1.912   0.266  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.493  -1.296  -0.877  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.746  -0.513  -1.676  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.456  -0.061  -1.667  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.048   0.816  -0.530  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.664   1.201  -0.668  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.228   2.052   0.384  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.169   1.317   1.741  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.264   2.246   2.637  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.670   0.084   1.616  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.959   0.201   1.239  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.067   0.721   1.798  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.180   1.286   3.048  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.383   1.777   3.496  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.493   1.703   2.684  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.416   1.141   1.425  1.00  0.00           C  
HETATM   23  N2  UNL     1      -6.323   0.938   0.432  1.00  0.00           N  
HETATM   24  C18 UNL     1      -5.723   0.340  -0.613  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.148  -0.088  -1.853  1.00  0.00           C  
HETATM   26  O5  UNL     1      -7.503   0.110  -2.173  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.314  -0.686  -2.762  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.974  -0.880  -2.439  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.524  -0.460  -1.205  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.372   0.140  -0.301  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.223   0.649   0.969  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.794  -2.204  -2.907  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.939  -0.512  -3.602  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.311  -0.878  -1.841  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.669  -2.467  -0.718  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.845  -3.516   1.277  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.464  -3.179   1.969  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.021  -1.780   0.564  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.245   0.436  -2.648  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.765  -0.958  -1.631  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.628   1.780  -0.663  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.299   0.404   0.438  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.397   1.484  -1.611  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.985   2.858   0.516  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.791   2.423   0.211  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.231   1.046   2.040  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.351   2.398   3.400  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.138  -0.690   0.977  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.590  -0.402   2.659  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.322   1.309   3.690  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.487   2.232   4.491  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.448   2.075   3.000  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.323   1.206   0.482  1.00  0.00           H  
HETATM   54  H23 UNL     1      -8.143   0.544  -1.535  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.706  -1.002  -3.720  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.349  -1.354  -3.181  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.461  -0.622  -0.972  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43
CONECT   13   14   44   45
CONECT   14   15   16   46
CONECT   15   47
CONECT   16   17   48   49
CONECT   17   18
CONECT   18   19   19   31
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   31   31
CONECT   23   24   53
CONECT   24   25   25   30
CONECT   25   26   27
CONECT   26   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   31
END
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SMILES for HMDB0013946 (8-Hydroxycarvedilol)

COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2
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INCHI for HMDB0013946 (8-Hydroxycarvedilol)

InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC24H26N2O5
Average Molecular Weight422.4736
Monoisotopic Molecular Weight422.184171952
IUPAC Name5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol
Traditional Name5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2
InChI Identifier
InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3
InChI KeyGPPVNZVFGNMPNR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Hydroxyindole
  • Indole
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Azacycle
  • Ether
  • Secondary aliphatic amine
  • Secondary amine
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8155231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9979639
PDB IDNot Available
ChEBI IDNot Available
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 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. NADH dehydrogenase [ubiquinone] 1 subunit C2
General function:
Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:
Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:
NDUFC2
Uniprot ID:
O95298
Molecular weight:
14187.3
References
  1. Oliveira PJ, Santos DJ, Moreno AJ: Carvedilol inhibits the exogenous NADH dehydrogenase in rat heart mitochondria. Arch Biochem Biophys. 2000 Feb 15;374(2):279-85. [PubMed:10666308 ]
Enzyme Details
2. Xanthine dehydrogenase/oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:
XDH
Uniprot ID:
P47989
Molecular weight:
146422.99
References
  1. Yue TL, McKenna PJ, Gu JL, Cheng HY, Ruffolo RE Jr, Feuerstein GZ: Carvedilol, a new vasodilating beta adrenoceptor blocker antihypertensive drug, protects endothelial cells from damage initiated by xanthine-xanthine oxidase and neutrophils. Cardiovasc Res. 1994 Mar;28(3):400-6. [PubMed:7909721 ]
Enzyme Details
3. Prostaglandin G/H synthase 1
General function:
Involved in peroxidase activity
Specific function:
May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:
PTGS1
Uniprot ID:
P23219
Molecular weight:
68685.82
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 ]
Enzyme Details
4. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. 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 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
6. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. 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. 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
8. 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 ]
Enzyme Details
9. Cytochrome P450 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. 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
10. Beta-1 adrenergic receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. This receptor binds epinephrine and norepinephrine with approximately equal affinity
Gene Name:
ADRB1
Uniprot ID:
P08588
Molecular weight:
51322.1
References
  1. Nichols AJ, Gellai M, Ruffolo RR Jr: Studies on the mechanism of arterial vasodilation produced by the novel antihypertensive agent, carvedilol. Fundam Clin Pharmacol. 1991;5(1):25-38. [PubMed:1712335 ]
  2. Nichols AJ, Sulpizio AC, Ashton DJ, Hieble JP, Ruffolo RR Jr: In vitro pharmacologic profile of the novel beta-adrenoceptor antagonist and vasodilator, carvedilol. Pharmacology. 1989;39(5):327-36. [PubMed:2575762 ]
  3. Nichols AJ, Sulpizio AC, Ashton DJ, Hieble JP, Ruffolo RR Jr: The interaction of the enantiomers of carvedilol with alpha 1- and beta 1-adrenoceptors. Chirality. 1989;1(4):265-70. [PubMed:2577144 ]
  4. de Mey C, Breithaupt K, Schloos J, Neugebauer G, Palm D, Belz GG: Dose-effect and pharmacokinetic-pharmacodynamic relationships of the beta 1-adrenergic receptor blocking properties of various doses of carvedilol in healthy humans. Clin Pharmacol Ther. 1994 Mar;55(3):329-37. [PubMed:7908256 ]

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Wang EJ, Casciano CN, Clement RP, Johnson WW: Active transport of fluorescent P-glycoprotein substrates: evaluation as markers and interaction with inhibitors. Biochem Biophys Res Commun. 2001 Nov 30;289(2):580-5. [PubMed:11716514 ]
  2. Takara K, Kakumoto M, Tanigawara Y, Funakoshi J, Sakaeda T, Okumura K: Interaction of digoxin with antihypertensive drugs via MDR1. Life Sci. 2002 Feb 15;70(13):1491-500. [PubMed:11895100 ]
  3. Jonsson O, Behnam-Motlagh P, Persson M, Henriksson R, Grankvist K: Increase in doxorubicin cytotoxicity by carvedilol inhibition of P-glycoprotein activity. Biochem Pharmacol. 1999 Dec 1;58(11):1801-6. [PubMed:10571255 ]
  4. Neuhoff S, Langguth P, Dressler C, Andersson TB, Regardh CG, Spahn-Langguth H: Affinities at the verapamil binding site of MDR1-encoded P-glycoprotein: drugs and analogs, stereoisomers and metabolites. Int J Clin Pharmacol Ther. 2000 Apr;38(4):168-79. [PubMed:10783826 ]
  5. Hokama N, Hobara N, Sakai M, Kameya H, Ohshiro S, Sakanashi M: Influence of nicardipine and nifedipine on plasma carvedilol disposition after oral administration in rats. J Pharm Pharmacol. 2002 Jun;54(6):821-5. [PubMed:12078998 ]
  6. Kakumoto M, Sakaeda T, Takara K, Nakamura T, Kita T, Yagami T, Kobayashi H, Okamura N, Okumura K: Effects of carvedilol on MDR1-mediated multidrug resistance: comparison with verapamil. Cancer Sci. 2003 Jan;94(1):81-6. [PubMed:12708479 ]
  7. Brodde OE, Kroemer HK: Drug-drug interactions of beta-adrenoceptor blockers. Arzneimittelforschung. 2003;53(12):814-22. [PubMed:14732961 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters