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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:42 UTC

HMDB ID

HMDB0014662

Secondary Accession Numbers

HMDB14662

Metabolite Identification

Common Name

Carteolol

Description

Carteolol is only found in individuals that have used or taken this drug. It is a beta-adrenergic antagonist used as an anti-arrhythmia agent, an anti-angina agent, an antihypertensive agent, and an antiglaucoma agent. [PubChem]The primary mechanism of the ocular hypotensive action of carteolol in reducing intraocular pressure is most likely a decrease in aqueous humor production. This process is initiated by the non-selective beta1 and beta2 adrenergic receptor blockade.

Structure

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

HMDB0014662
     RDKit          3D
Carteolol
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.7928   -1.0631    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -0.1205    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    1.1628    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.2479   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -0.7624    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.2458   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.8419    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -0.4494    1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.1251   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -0.3728    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.2333   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.0476   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.6863   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.4735   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.6547   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.0300   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.8628    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6713    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734   -0.3577    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3927   -0.8551    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    0.4856   -0.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.6269    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -1.8155   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   -0.4994    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    2.0662    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.2089    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.1644    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -0.6661   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.0585   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    0.6594   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.8003    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.6814   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    0.8336   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.9202    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.1533    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    0.9402   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.5443   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.1994   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    2.3273   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    1.9694   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.8981    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -0.5845    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    0.1318    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854   -1.6188    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    0.9558   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 11  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
M  END

521
  Mrv0541 02231214442D          

 21 22  0  0  1  0            999 V2000
    4.5214    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014662

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)

> <INCHI_KEY>
LWAFSWPYPHEXKX-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O3

> <MOLECULAR_WEIGHT>
292.3734

> <EXACT_MASS>
292.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.789724060000694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.4181688770000005

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.18959422301824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.408521242479178

> <JCHEM_PKA_STRONGEST_BASIC>
9.75944617220637

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
83.14160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carteolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014662
     RDKit          3D
Carteolol
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.7928   -1.0631    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -0.1205    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    1.1628    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.2479   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -0.7624    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.2458   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.8419    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -0.4494    1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.1251   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -0.3728    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.2333   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.0476   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.6863   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.4735   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.6547   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.0300   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.8628    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6713    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734   -0.3577    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3927   -0.8551    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    0.4856   -0.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.6269    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -1.8155   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   -0.4994    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    2.0662    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.2089    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.1644    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -0.6661   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.0585   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    0.6594   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.8003    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.6814   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    0.8336   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.9202    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.1533    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    0.9402   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.5443   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.1994   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    2.3273   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    1.9694   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.8981    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -0.5845    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    0.1318    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854   -1.6188    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    0.9558   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 11  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 521                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.440   0.566   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.404  -2.514   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   5.240   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.054  -4.084   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.747   5.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.378  -4.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.072  -2.544   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.747  -1.759   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.703  -5.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.593  -6.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.164  -3.545   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   2.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.765  -0.219   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.747   2.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.458   2.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   4.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   2.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414   4.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.853   2.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.458   5.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.853   4.502   0.000  0.00  0.00           C+0
CONECT    1   13   15                                                       
CONECT    2    8                                                            
CONECT    3   18                                                            
CONECT    4    6    7                                                       
CONECT    5   16   18                                                       
CONECT    6    4    9   10   11                                             
CONECT    7    4    8                                                       
CONECT    8    2    7   13                                                  
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12   14   15   16                                                  
CONECT   13    1    8                                                       
CONECT   14   12   17                                                       
CONECT   15    1   12   19                                                  
CONECT   16    5   12   20                                                  
CONECT   17   14   18                                                       
CONECT   18    3    5   17                                                  
CONECT   19   15   21                                                       
CONECT   20   16   21                                                       
CONECT   21   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0014662
HETATM    1  C1  UNL     1       5.793  -1.063   0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.692  -0.120   0.219  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.817   1.163   1.021  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.842   0.248  -1.229  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.427  -0.762   0.452  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.345  -0.246  -0.307  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.008  -0.842   0.203  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.935  -0.449   1.547  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.095  -0.125  -0.568  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.368  -0.373   0.005  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.486   0.233  -0.567  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.324   1.048  -1.664  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.364   1.686  -2.292  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.634   1.473  -1.759  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.809   0.655  -0.653  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.755   0.030  -0.048  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.855  -0.863   1.133  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.155  -0.671   1.875  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.273  -0.358   0.967  1.00  0.00           C  
HETATM   20  O3  UNL     1      -7.393  -0.855   1.208  1.00  0.00           O  
HETATM   21  N2  UNL     1      -6.125   0.486  -0.167  1.00  0.00           N  
HETATM   22  H1  UNL     1       5.464  -1.627   1.564  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.924  -1.816  -0.152  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.741  -0.499   0.840  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.657   2.066   0.397  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.850   1.209   1.408  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.135   1.164   1.899  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.129  -0.666  -1.779  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.606   1.059  -1.334  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.876   0.659  -1.604  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.488  -1.800   0.456  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.424  -0.681  -1.349  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.271   0.834  -0.372  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.012  -1.920   0.071  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.334  -1.153   2.130  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.111   0.940  -0.661  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.082  -0.544  -1.621  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.322   1.199  -2.062  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.273   2.327  -3.151  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.474   1.969  -2.244  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.669  -1.898   0.804  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.028  -0.584   1.818  1.00  0.00           H  
HETATM   43  H22 UNL     1      -5.078   0.132   2.638  1.00  0.00           H  
HETATM   44  H23 UNL     1      -5.385  -1.619   2.397  1.00  0.00           H  
HETATM   45  H24 UNL     1      -6.931   0.956  -0.616  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4    5
CONECT    3   25   26   27
CONECT    4   28   29   30
CONECT    5    6   31
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   16   21
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   20   21
CONECT   21   45
END

HMDB0014662
     RDKit          3D
Carteolol
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.7928   -1.0631    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -0.1205    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    1.1628    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.2479   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -0.7624    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.2458   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.8419    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -0.4494    1.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -0.1251   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -0.3728    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.2333   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.0476   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.6863   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.4735   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    0.6547   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.0300   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.8628    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6713    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734   -0.3577    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3927   -0.8551    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1248    0.4856   -0.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.6269    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242   -1.8155   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   -0.4994    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    2.0662    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.2089    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.1644    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -0.6661   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.0585   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    0.6594   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.8003    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.6814   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    0.8336   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.9202    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.1533    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    0.9402   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.5443   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.1994   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    2.3273   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    1.9694   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.8981    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -0.5845    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    0.1318    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854   -1.6188    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9309    0.9558   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 11  1  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Carteololum	ChEBI
Hydrochloride, carteolol	HMDB
Carteolol monohydrochloride	HMDB
Carteolol hydrochloride	HMDB
Monohydrochloride, carteolol	HMDB

Chemical Formula

C₁₆H₂₄N₂O₃

Average Molecular Weight

292.3734

Monoisotopic Molecular Weight

292.178692644

IUPAC Name

5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one

Traditional Name

carteolol

CAS Registry Number

51781-06-7

SMILES

CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2

InChI Identifier

InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)

InChI Key

LWAFSWPYPHEXKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroquinolines

Direct Parent

Hydroquinolines

Alternative Parents

Substituents

Dihydroquinoline
Alkyl aryl ether
Benzenoid
Cyclic carboximidic acid
1,2-aminoalcohol
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Ether
Secondary aliphatic amine
Azacycle
Organopnictogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:3437 )
quinolone (CHEBI:3437 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014662)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Carteolol Action Pathway (PathBank: SMP0000658)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.42 g/L	Not Available
LogP	1.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.42	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	70.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.14 m³·mol⁻¹	ChemAxon
Polarizability	32.79 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]+	169.451	31661259
DarkChem	[M-H]-	165.501	31661259
DeepCCS	[M+H]+	166.405	30932474
DeepCCS	[M-H]-	164.047	30932474
DeepCCS	[M-2H]-	196.942	30932474
DeepCCS	[M+Na]+	172.499	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.0	32859911
AllCCS	[M+Na]+	173.8	32859911
AllCCS	[M-H]-	174.0	32859911
AllCCS	[M+Na-2H]-	174.4	32859911
AllCCS	[M+HCOO]-	175.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carteolol	CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2	3720.2	Standard polar	33892256
Carteolol	CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2	2497.5	Standard non polar	33892256
Carteolol	CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2	2588.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carteolol,1TMS,isomer #1	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C	2538.7	Semi standard non polar	33892256
Carteolol,1TMS,isomer #2	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2)[Si](C)(C)C	2703.9	Semi standard non polar	33892256
Carteolol,1TMS,isomer #3	CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C	2399.8	Semi standard non polar	33892256
Carteolol,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C)[Si](C)(C)C	2706.5	Semi standard non polar	33892256
Carteolol,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C)[Si](C)(C)C	2741.8	Standard non polar	33892256
Carteolol,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C)[Si](C)(C)C	3356.8	Standard polar	33892256
Carteolol,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2341.8	Semi standard non polar	33892256
Carteolol,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2557.6	Standard non polar	33892256
Carteolol,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2912.4	Standard polar	33892256
Carteolol,2TMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C	2500.6	Semi standard non polar	33892256
Carteolol,2TMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C	2698.3	Standard non polar	33892256
Carteolol,2TMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)[Si](C)(C)C	3037.4	Standard polar	33892256
Carteolol,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2568.8	Semi standard non polar	33892256
Carteolol,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2730.4	Standard non polar	33892256
Carteolol,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2843.3	Standard polar	33892256
Carteolol,1TBDMS,isomer #1	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C(C)(C)C	2772.8	Semi standard non polar	33892256
Carteolol,1TBDMS,isomer #2	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2)[Si](C)(C)C(C)(C)C	2950.1	Semi standard non polar	33892256
Carteolol,1TBDMS,isomer #3	CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C	2654.6	Semi standard non polar	33892256
Carteolol,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.8	Semi standard non polar	33892256
Carteolol,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3194.5	Standard non polar	33892256
Carteolol,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3434.1	Standard polar	33892256
Carteolol,2TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2787.1	Semi standard non polar	33892256
Carteolol,2TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2996.4	Standard non polar	33892256
Carteolol,2TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3053.3	Standard polar	33892256
Carteolol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.0	Semi standard non polar	33892256
Carteolol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.4	Standard non polar	33892256
Carteolol,2TBDMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.9	Standard polar	33892256
Carteolol,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.2	Semi standard non polar	33892256
Carteolol,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3351.4	Standard non polar	33892256
Carteolol,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1CCC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3056.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carteolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06z0-9740000000-0b5ab7905026b4d1b8e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carteolol GC-MS (1 TMS) - 70eV, Positive	splash10-00ei-9174000000-c2dec5c3c1c4cd91a590	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carteolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 10V, Positive-QTOF	splash10-0006-1290000000-146882f3ae5a571c8d6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 20V, Positive-QTOF	splash10-000i-6690000000-936db670e7e2bee8b057	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 40V, Positive-QTOF	splash10-00ds-9700000000-7905914cd5a5de3da04f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 10V, Negative-QTOF	splash10-0006-1690000000-609050e71156510420f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 20V, Negative-QTOF	splash10-03dl-1900000000-c56c1b1cc8e1ca5d10b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 40V, Negative-QTOF	splash10-0006-6900000000-b28a89fc1f36ea843425	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 10V, Positive-QTOF	splash10-0006-0090000000-75cd5cfb725bb644735f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 20V, Positive-QTOF	splash10-02bu-2390000000-1f80e682ad20e7f3f9f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 40V, Positive-QTOF	splash10-0a4i-9400000000-a3900f5b32740668f257	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 10V, Negative-QTOF	splash10-0006-0390000000-423a88b9dbb47af0573e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 20V, Negative-QTOF	splash10-03di-1910000000-a9e99c1ea5d66cae1865	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carteolol 40V, Negative-QTOF	splash10-03dm-1900000000-8e73f5d27804e3688cd3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Carteolol 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 DB00521	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00521	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00521

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2485

KEGG Compound ID

C06874

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carteolol

METLIN ID

Not Available

PubChem Compound

2583

PDB ID

Not Available

ChEBI ID

3437

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

Trinquand C, Romanet JP, Nordmann JP, Allaire C: [Efficacy and safety of long-acting carteolol 1% once daily. A double-masked, randomized study]. J Fr Ophtalmol. 2003 Feb;26(2):131-6. [PubMed:12660585 ]
Kuwahara K, Oizumi N, Fujisawa S, Tanito M, Ohira A: Carteolol hydrochloride protects human corneal epithelial cells from UVB-induced damage in vitro. Cornea. 2005 Mar;24(2):213-20. [PubMed:15725891 ]
El-Kamel A, Al-Dosari H, Al-Jenoobi F: Environmentally responsive ophthalmic gel formulation of carteolol hydrochloride. Drug Deliv. 2006 Jan-Feb;13(1):55-9. [PubMed:16401594 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2D6

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

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Kudo S, Uchida M, Odomi M: Metabolism of carteolol by cDNA-expressed human cytochrome P450. Eur J Clin Pharmacol. 1997;52(6):479-85. [PubMed:9342584 ]

Enzyme Details

2. 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

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Bruck H, Poller U, Lussenhop H, Ponicke K, Temme T, Heusch G, Philipp T, Brodde OE: Beta 2-adrenoceptor-mediated intrinsic sympathomimetic activity of carteolol: an in vivo study. Naunyn Schmiedebergs Arch Pharmacol. 2004 Nov;370(5):361-8. Epub 2004 Oct 23. [PubMed:15526107 ]
Chidlow G, Melena J, Osborne NN: Betaxolol, a beta(1)-adrenoceptor antagonist, reduces Na(+) influx into cortical synaptosomes by direct interaction with Na(+) channels: comparison with other beta-adrenoceptor antagonists. Br J Pharmacol. 2000 Jun;130(4):759-66. [PubMed:10864881 ]
Floreani M, Froldi G, Quintieri L, Varani K, Borea PA, Dorigo MT, Dorigo P: In vitro evidence that carteolol is a nonconventional partial agonist of guinea pig cardiac beta1-adrenoceptors: a comparison with xamoterol. J Pharmacol Exp Ther. 2005 Dec;315(3):1386-95. Epub 2005 Sep 13. [PubMed:16160085 ]

Enzyme Details

3. 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

Wheeldon NM, McDevitt DG, Lipworth BJ: Evaluation of in vivo partial beta 1/beta 2-agonist activity: a dose-ranging study with carteolol. Br J Clin Pharmacol. 1992 Apr;33(4):411-6. [PubMed:1349493 ]
Bruck H, Poller U, Lussenhop H, Ponicke K, Temme T, Heusch G, Philipp T, Brodde OE: Beta 2-adrenoceptor-mediated intrinsic sympathomimetic activity of carteolol: an in vivo study. Naunyn Schmiedebergs Arch Pharmacol. 2004 Nov;370(5):361-8. Epub 2004 Oct 23. [PubMed:15526107 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Carteolol (HMDB0014662)

MOL for HMDB0014662 (Carteolol)

3D MOL for HMDB0014662 (Carteolol)

3D SDF for HMDB0014662 (Carteolol)

3D-SDF for HMDB0014662 (Carteolol)

PDB for HMDB0014662 (Carteolol)

3D PDB for HMDB0014662 (Carteolol)

SMILES for HMDB0014662 (Carteolol)

INCHI for HMDB0014662 (Carteolol)

Structure for HMDB0014662 (Carteolol)

3D Structure for HMDB0014662 (Carteolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References