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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015409

Secondary Accession Numbers

HMDB15409

Metabolite Identification

Common Name

Bevantolol

Description

Bevantolol, also known as (+-)-bevantolol, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Bevantolol is a drug which is used for the treatment of angina pectoris and hypertension. In humans, bevantolol is involved in the bevantolol action pathway. Bevantolol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Bevantolol.

Structure

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

HMDB0015409
     RDKit          3D
Bevantolol
 52 53  0  0  0  0  0  0  0  0999 V2000
    5.9743    1.3961   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    0.5941   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.2436   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.2989   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -1.1338   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.9428    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -2.8649    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.1059    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.9516    0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.2829   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -0.0182   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.3057   -2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.8560   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.1884   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.8264    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.2026    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890    0.8638    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    2.1520    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    2.7600    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    4.1456    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    2.1098    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.8827    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -1.0584    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.9900    2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.7352    3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.9787   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    0.6877   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    2.0193   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    0.3367   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.1656   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -3.2002   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -3.7574    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.7554    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.7074    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.2268    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.8367   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.9611   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    0.5907   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -1.2622   -3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    1.2590   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    1.7445   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.8077   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337    0.3868    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0599    2.6709    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    4.4205    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    4.3115    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    4.8261    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    2.6002    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -2.5195    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.7425    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -1.9366    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.2338    4.0144 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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  1  0
 19 21  2  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 21 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
M  END

1295
  Mrv0541 02231215222D          

 25 26  0  0  1  0            999 V2000
    7.3659   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015409

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3

> <INCHI_KEY>
HXLAFSUPPDYFEO-UHFFFAOYSA-N

> <FORMULA>
C20H27NO4

> <MOLECULAR_WEIGHT>
345.4327

> <EXACT_MASS>
345.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74763139047663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.032049373666668

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088176278612249

> <JCHEM_PKA_STRONGEST_BASIC>
9.313843379547583

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
98.54330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015409
     RDKit          3D
Bevantolol
 52 53  0  0  0  0  0  0  0  0999 V2000
    5.9743    1.3961   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    0.5941   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.2436   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.2989   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -1.1338   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.9428    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -2.8649    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.1059    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.9516    0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.2829   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -0.0182   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.3057   -2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.8560   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.1884   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.8264    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.2026    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890    0.8638    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    2.1520    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    2.7600    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    4.1456    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    2.1098    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.8827    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -1.0584    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.9900    2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.7352    3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.9787   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    0.6877   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    2.0193   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    0.3367   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.1656   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -3.2002   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -3.7574    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.7554    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.7074    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.2268    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.8367   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.9611   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    0.5907   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -1.2622   -3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    1.2590   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    1.7445   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.8077   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337    0.3868    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0599    2.6709    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    4.4205    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    4.3115    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    4.8261    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    2.6002    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -2.5195    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.7425    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -1.9366    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.2338    4.0144 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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  1  0
 19 21  2  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 21 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1295                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      13.750  -3.850   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.750  -0.770   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.081   7.700   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   6.160   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      11.082   0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.082  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.416  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.748   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.750  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.083  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.083  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.416  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.750  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.416  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.417  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080   5.390   0.000  0.00  0.00           C+0
CONECT    1   11   17                                                       
CONECT    2    7                                                            
CONECT    3   14   24                                                       
CONECT    4   16   25                                                       
CONECT    5    6    8                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6   11                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12   13                                                  
CONECT   11    1    7                                                       
CONECT   12   10   14                                                       
CONECT   13   10   15                                                       
CONECT   14    3   12   16                                                  
CONECT   15   13   16                                                       
CONECT   16    4   14   15                                                  
CONECT   17    1   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   21   23                                                  
CONECT   20   17   22                                                       
CONECT   21   19   22                                                       
CONECT   22   20   21                                                       
CONECT   23   19                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0243672
HETATM    1  C1  UNL     1      -7.377   2.913   0.747  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.963   1.922  -0.177  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.779   1.252   0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.008   1.502   1.198  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.821   0.832   1.474  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.437  -0.125   0.565  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.192  -0.897   0.765  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.071  -0.168   0.091  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.219  -0.823   0.217  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.720  -0.800   1.553  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.037  -1.511   1.632  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.958  -2.845   1.246  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.080  -0.818   0.794  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.365  -1.429   0.989  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.424  -0.906   0.282  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.672  -1.461   0.442  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.763  -0.969  -0.247  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.575   0.096  -1.103  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.342   0.678  -1.290  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.103   1.816  -2.200  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.277   0.151  -0.578  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.203  -0.389  -0.554  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.374   0.282  -0.811  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.129   0.009  -1.928  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.713  -0.972  -2.838  1.00  0.00           C  
HETATM   26  H1  UNL     1      -7.575   2.381   1.704  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.339   3.376   0.380  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.630   3.712   0.829  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.321   2.253   1.902  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.232   1.052   2.358  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.990  -1.058   1.854  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.368  -1.913   0.302  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.988   0.827   0.571  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.293  -0.037  -0.967  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.869  -0.543  -0.526  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.018  -1.304   2.221  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.812   0.233   1.957  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.410  -1.524   2.701  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.454  -2.940   0.421  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.841  -0.839  -0.289  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.205   0.239   1.111  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.857  -2.306   1.113  1.00  0.00           H  
HETATM   43  H18 UNL     1       8.737  -1.408  -0.116  1.00  0.00           H  
HETATM   44  H19 UNL     1       8.410   0.517  -1.667  1.00  0.00           H  
HETATM   45  H20 UNL     1       7.004   2.465  -2.127  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.988   1.429  -3.231  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.195   2.372  -1.917  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.270   0.571  -0.684  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.874  -1.153  -1.260  1.00  0.00           H  
HETATM   50  H25 UNL     1      -4.907  -0.618  -3.535  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.378  -1.917  -2.372  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.606  -1.211  -3.473  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   22
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   36   37
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   40   41
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   21   21
CONECT   20   45   46   47
CONECT   21   48
CONECT   22   23   23   49
CONECT   23   24
CONECT   24   25
CONECT   25   50   51   52
END

HMDB0015409
     RDKit          3D
Bevantolol
 52 53  0  0  0  0  0  0  0  0999 V2000
    5.9743    1.3961   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    0.5941   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.2436   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.2989   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -1.1338   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.9428    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -2.8649    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.1059    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.9516    0.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -1.2829   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -0.0182   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.3057   -2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.8560   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.1884   -0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.8264    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.2026    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890    0.8638    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    2.1520    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    2.7600    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    4.1456    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    2.1098    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.8827    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -1.0584    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.9900    2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.7352    3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.9787   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    0.6877   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    2.0193   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    0.3367   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.1656   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -3.2002   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -3.7574    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.7554    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.7074    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.2268    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.8367   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.9611   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    0.5907   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -1.2622   -3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    1.2590   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    1.7445   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -0.8077   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337    0.3868    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0599    2.6709    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416    4.4205    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    4.3115    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    4.8261    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    2.6002    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -2.5195    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -2.7425    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -1.9366    3.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.2338    4.0144 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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  1  0
 19 21  2  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 21 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Bevantolol	ChEBI
1-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol	ChEBI
1-(3,4-Dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol	ChEBI
1-(3,4-Dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol	ChEBI
1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol	ChEBI
Bevantololum	ChEBI
Bevantolol hydrochloride	HMDB

Chemical Formula

C₂₀H₂₇NO₄

Average Molecular Weight

345.4327

Monoisotopic Molecular Weight

345.194008357

IUPAC Name

1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol

Traditional Name

1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol

CAS Registry Number

59170-23-9

SMILES

COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1

InChI Identifier

InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3

InChI Key

HXLAFSUPPDYFEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Phenethylamine
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Aralkylamine
Toluene
1,2-aminoalcohol
Secondary alcohol
Ether
Secondary aliphatic amine
Secondary amine
Alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

propanolamine (CHEBI:238698 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015409)

Source

Exogenous

Exogenous (HMDB: HMDB0015409)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Bevantolol Action Pathway (PathBank: SMP0000668)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	137 - 138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.014 g/L	Not Available
LogP	3.00	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.03	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	59.95 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	98.54 m³·mol⁻¹	ChemAxon
Polarizability	39.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.365	31661259
DarkChem	[M-H]-	184.133	31661259
DeepCCS	[M+H]+	184.775	30932474
DeepCCS	[M-H]-	182.417	30932474
DeepCCS	[M-2H]-	215.787	30932474
DeepCCS	[M+Na]+	191.138	30932474
AllCCS	[M+H]+	186.7	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bevantolol	COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1	3561.8	Standard polar	33892256
Bevantolol	COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1	2800.9	Standard non polar	33892256
Bevantolol	COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1	2806.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bevantolol,1TMS,isomer #1	COC1=CC=C(CCNCC(COC2=CC=CC(C)=C2)O[Si](C)(C)C)C=C1OC	2737.1	Semi standard non polar	33892256
Bevantolol,1TMS,isomer #2	COC1=CC=C(CCN(CC(O)COC2=CC=CC(C)=C2)[Si](C)(C)C)C=C1OC	2875.6	Semi standard non polar	33892256
Bevantolol,2TMS,isomer #1	COC1=CC=C(CCN(CC(COC2=CC=CC(C)=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1OC	2879.0	Semi standard non polar	33892256
Bevantolol,2TMS,isomer #1	COC1=CC=C(CCN(CC(COC2=CC=CC(C)=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1OC	2827.3	Standard non polar	33892256
Bevantolol,2TMS,isomer #1	COC1=CC=C(CCN(CC(COC2=CC=CC(C)=C2)O[Si](C)(C)C)[Si](C)(C)C)C=C1OC	3476.1	Standard polar	33892256
Bevantolol,1TBDMS,isomer #1	COC1=CC=C(CCNCC(COC2=CC=CC(C)=C2)O[Si](C)(C)C(C)(C)C)C=C1OC	2994.2	Semi standard non polar	33892256
Bevantolol,1TBDMS,isomer #2	COC1=CC=C(CCN(CC(O)COC2=CC=CC(C)=C2)[Si](C)(C)C(C)(C)C)C=C1OC	3131.7	Semi standard non polar	33892256
Bevantolol,2TBDMS,isomer #1	COC1=CC=C(CCN(CC(COC2=CC=CC(C)=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	3352.7	Semi standard non polar	33892256
Bevantolol,2TBDMS,isomer #1	COC1=CC=C(CCN(CC(COC2=CC=CC(C)=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	3187.2	Standard non polar	33892256
Bevantolol,2TBDMS,isomer #1	COC1=CC=C(CCN(CC(COC2=CC=CC(C)=C2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	3599.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-0910000000-8aa5d780fe28a27f2446	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-4920100000-07c281447cef757587bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bevantolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 10V, Positive-QTOF	splash10-0002-0619000000-c80a361c12fa3b4032ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 20V, Positive-QTOF	splash10-014i-0911000000-6ad65562f40d6b5e4dc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 40V, Positive-QTOF	splash10-014i-2900000000-b6b1aef6064426fc5de0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 10V, Negative-QTOF	splash10-052f-0709000000-05c7a169bb694a3af1af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 20V, Negative-QTOF	splash10-0a4i-0900000000-f7b79906c5a458973ce5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 40V, Negative-QTOF	splash10-0a4i-2900000000-f995f6e0c34da79b66fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 10V, Positive-QTOF	splash10-0002-0139000000-a92bb548611878729012	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 20V, Positive-QTOF	splash10-00rb-0985000000-b58c7ce7a2156157d600	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 40V, Positive-QTOF	splash10-00kf-3901000000-b6060247ae27237ffa9d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 10V, Negative-QTOF	splash10-052f-0339000000-0b2d0d2752aa5578825c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 20V, Negative-QTOF	splash10-0a4i-0900000000-2f22028bf76e61e934f5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bevantolol 40V, Negative-QTOF	splash10-0a4i-2900000000-f56bc729abb4bfc544b3	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Bevantolol Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01295	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01295	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01295

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bevantolol

METLIN ID

Not Available

PubChem Compound

2372

PDB ID

Not Available

ChEBI ID

238698

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Vaughan Williams EM: Bevantolol: a beta-1 adrenoceptor antagonist with unique additional actions. J Clin Pharmacol. 1987 Jul;27(7):450-60. [PubMed:2888789 ]

Enzymes

Enzyme Details

1. 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

Hino T, Sakai K, Ichihara K, Abiko Y: Attenuation of ischaemia-induced regional myocardial acidosis by bevantolol, a beta 1-adrenoceptor antagonist, in dogs. Pharmacol Toxicol. 1989 Apr;64(4):324-8. [PubMed:2568629 ]
Dukes ID, Vaughan Williams EM: Cardiovascular effects of bevantolol, a selective beta 1-adrenoceptor antagonist with a novel pharmacological profile. Br J Pharmacol. 1985 Feb;84(2):365-80. [PubMed:2858236 ]
Lofdahl CG, Svedmyr K, Svedmyr N: Selectivity of bevantolol hydrochloride, a beta 1-adrenoceptor antagonist, in asthmatic patients. Pharmacotherapy. 1984 Jul-Aug;4(4):205-10. [PubMed:6148733 ]
Vaughan Williams EM: Bevantolol: a beta-1 adrenoceptor antagonist with unique additional actions. J Clin Pharmacol. 1987 Jul;27(7):450-60. [PubMed:2888789 ]
Horinouchi T, Morishima S, Tanaka T, Suzuki F, Tanaka Y, Koike K, Miwa S, Muramatsu I: Different changes of plasma membrane beta-adrenoceptors in rat heart after chronic administration of propranolol, atenolol and bevantolol. Life Sci. 2007 Jul 12;81(5):399-404. Epub 2007 Jun 16. [PubMed:17628611 ]

Enzyme Details

2. Beta-2 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. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine
Gene Name:: ADRB2
Uniprot ID:: P07550
Molecular weight:: 46458.3

References

Horinouchi T, Morishima S, Tanaka T, Suzuki F, Tanaka Y, Koike K, Miwa S, Muramatsu I: Different changes of plasma membrane beta-adrenoceptors in rat heart after chronic administration of propranolol, atenolol and bevantolol. Life Sci. 2007 Jul 12;81(5):399-404. Epub 2007 Jun 16. [PubMed:17628611 ]

Enzyme Details

3. Alpha-1A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:: ADRA1A
Uniprot ID:: P35348
Molecular weight:: 51486.0

References

Shiraishi K, Moriya M, Miyake N, Takayanagi I: Alpha 1-adrenoceptor blocking activities of bevantolol hydrochloride(NC-1400) and labetalol in rat isolated thoracic aorta--do they distinguish between subtypes? Gen Pharmacol. 1992 Sep;23(5):843-5. [PubMed:1358746 ]

Showing metabocard for Bevantolol (HMDB0015409)

MOL for HMDB0015409 (Bevantolol)

3D MOL for HMDB0015409 (Bevantolol)

3D SDF for HMDB0015409 (Bevantolol)

3D-SDF for HMDB0015409 (Bevantolol)

PDB for HMDB0015409 (Bevantolol)

3D PDB for HMDB0015409 (Bevantolol)

SMILES for HMDB0015409 (Bevantolol)

INCHI for HMDB0015409 (Bevantolol)

Structure for HMDB0015409 (Bevantolol)

3D Structure for HMDB0015409 (Bevantolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References