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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:27:03 UTC

Update Date

2021-09-26 23:15:51 UTC

HMDB ID

HMDB0258730

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tariquidar

Description

Tariquidar belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on Tariquidar. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tariquidar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tariquidar is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652306131722002D          

 48 53  0  0  0  0            999 V2000
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
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 35 44  2  0  0  0  0
 29 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0258730
     RDKit          3D
Tariquidar
 86 91  0  0  0  0  0  0  0  0999 V2000
    7.0254    4.6244   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    3.3892   -1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455    2.2563   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.2305    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701    1.1154    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -0.1100    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945   -0.1042   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965    1.0311   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    0.9926   -2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    0.4642   -3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081   -1.2609    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -1.3924    1.7925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -2.4856    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2421    0.7256    1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4531    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8850   -5.1138    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -5.3917    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -3.5300    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712   -4.5750    0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151   -4.7815   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -2.2103    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -1.1596    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3426    0.5549   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1513   -0.7383    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.7684    3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.1240    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3821    0.5972    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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 48 86  1  0
M  END


  Mrv1652306131722002D          

 48 53  0  0  0  0            999 V2000
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258730

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(CN(CCC3=CC=C(NC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C4=CN=C5C=CC=CC5=C4)C=C3)CC2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)

> <INCHI_KEY>
LGGHDPFKSSRQNS-UHFFFAOYSA-N

> <FORMULA>
C38H38N4O6

> <MOLECULAR_WEIGHT>
646.744

> <EXACT_MASS>
646.27913496

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.0743421137074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.6784046156666665

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.103782232675492

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.453980821693076

> <JCHEM_PKA_STRONGEST_BASIC>
8.35827644687135

> <JCHEM_POLAR_SURFACE_AREA>
111.25000000000001

> <JCHEM_REFRACTIVITY>
188.11899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tariquidar

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258730
     RDKit          3D
Tariquidar
 86 91  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.337  13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.669  15.400   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -8.002   9.240   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30   45                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   35                                                       
CONECT   45   29   46                                                       
CONECT   46   45                                                            
CONECT   47   28   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0258730
HETATM    1  C1  UNL     1       7.025   4.624  -1.468  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.540   3.389  -1.874  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.345   2.256  -1.098  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.650   2.230   0.093  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.470   1.115   0.828  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.002  -0.110   0.402  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.694  -0.104  -0.778  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.896   1.031  -1.562  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.550   0.993  -2.663  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.242   0.464  -3.680  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.808  -1.261   1.293  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.423  -1.392   1.793  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.881  -2.486   1.068  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.653  -3.101   1.539  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.423  -2.322   1.502  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.700  -2.283   0.317  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.477  -1.716   0.272  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.131  -1.132   1.418  1.00  0.00           C  
HETATM   19  N2  UNL     1      -1.455  -0.766   1.330  1.00  0.00           N  
HETATM   20  C16 UNL     1      -2.727  -0.413   1.247  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.242   0.726   1.502  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.677  -1.453   0.774  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.299  -2.781   1.113  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.177  -3.807   0.921  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.885  -5.114   1.240  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.602  -5.392   1.809  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.432  -3.530   0.390  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.271  -4.575   0.206  1.00  0.00           O  
HETATM   29  C22 UNL     1      -7.515  -4.782  -0.286  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.786  -2.210   0.059  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.898  -1.160   0.251  1.00  0.00           C  
HETATM   32  N3  UNL     1      -5.185   0.150  -0.204  1.00  0.00           N  
HETATM   33  C25 UNL     1      -6.343   0.555  -0.921  1.00  0.00           C  
HETATM   34  O6  UNL     1      -7.231  -0.272  -1.204  1.00  0.00           O  
HETATM   35  C26 UNL     1      -6.528   1.947  -1.355  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.904   2.316  -2.550  1.00  0.00           C  
HETATM   37  N4  UNL     1      -6.023   3.564  -3.012  1.00  0.00           N  
HETATM   38  C28 UNL     1      -6.734   4.542  -2.385  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.820   5.830  -2.907  1.00  0.00           C  
HETATM   40  C30 UNL     1      -7.532   6.818  -2.259  1.00  0.00           C  
HETATM   41  C31 UNL     1      -8.164   6.467  -1.067  1.00  0.00           C  
HETATM   42  C32 UNL     1      -8.070   5.184  -0.566  1.00  0.00           C  
HETATM   43  C33 UNL     1      -7.357   4.199  -1.208  1.00  0.00           C  
HETATM   44  C34 UNL     1      -7.252   2.899  -0.697  1.00  0.00           C  
HETATM   45  C35 UNL     1       0.615  -1.179   2.590  1.00  0.00           C  
HETATM   46  C36 UNL     1       1.876  -1.767   2.622  1.00  0.00           C  
HETATM   47  C37 UNL     1       4.734  -0.172   1.813  1.00  0.00           C  
HETATM   48  C38 UNL     1       5.729   0.992   2.095  1.00  0.00           C  
HETATM   49  H1  UNL     1       7.548   5.493  -1.963  1.00  0.00           H  
HETATM   50  H2  UNL     1       7.111   4.752  -0.347  1.00  0.00           H  
HETATM   51  H3  UNL     1       5.945   4.751  -1.701  1.00  0.00           H  
HETATM   52  H4  UNL     1       6.226   3.197   0.435  1.00  0.00           H  
HETATM   53  H5  UNL     1       8.109  -1.038  -1.132  1.00  0.00           H  
HETATM   54  H6  UNL     1       9.376   1.240  -4.486  1.00  0.00           H  
HETATM   55  H7  UNL     1      10.209  -0.023  -3.428  1.00  0.00           H  
HETATM   56  H8  UNL     1       8.635  -0.339  -4.182  1.00  0.00           H  
HETATM   57  H9  UNL     1       7.448  -1.203   2.206  1.00  0.00           H  
HETATM   58  H10 UNL     1       7.099  -2.177   0.767  1.00  0.00           H  
HETATM   59  H11 UNL     1       4.817  -2.218  -0.057  1.00  0.00           H  
HETATM   60  H12 UNL     1       5.676  -3.318   1.084  1.00  0.00           H  
HETATM   61  H13 UNL     1       3.825  -3.360   2.656  1.00  0.00           H  
HETATM   62  H14 UNL     1       3.475  -4.128   1.035  1.00  0.00           H  
HETATM   63  H15 UNL     1       2.196  -2.735  -0.561  1.00  0.00           H  
HETATM   64  H16 UNL     1      -0.109  -1.684  -0.674  1.00  0.00           H  
HETATM   65  H17 UNL     1      -1.104   0.473   1.753  1.00  0.00           H  
HETATM   66  H18 UNL     1      -2.323  -2.971   1.513  1.00  0.00           H  
HETATM   67  H19 UNL     1      -2.433  -6.456   1.934  1.00  0.00           H  
HETATM   68  H20 UNL     1      -2.552  -4.889   2.828  1.00  0.00           H  
HETATM   69  H21 UNL     1      -1.777  -4.936   1.214  1.00  0.00           H  
HETATM   70  H22 UNL     1      -8.384  -4.398   0.294  1.00  0.00           H  
HETATM   71  H23 UNL     1      -7.636  -4.307  -1.300  1.00  0.00           H  
HETATM   72  H24 UNL     1      -7.643  -5.885  -0.518  1.00  0.00           H  
HETATM   73  H25 UNL     1      -6.778  -2.065  -0.331  1.00  0.00           H  
HETATM   74  H26 UNL     1      -4.508   0.962  -0.047  1.00  0.00           H  
HETATM   75  H27 UNL     1      -5.313   1.570  -3.092  1.00  0.00           H  
HETATM   76  H28 UNL     1      -6.329   6.081  -3.842  1.00  0.00           H  
HETATM   77  H29 UNL     1      -7.574   7.817  -2.663  1.00  0.00           H  
HETATM   78  H30 UNL     1      -8.715   7.272  -0.608  1.00  0.00           H  
HETATM   79  H31 UNL     1      -8.567   4.947   0.370  1.00  0.00           H  
HETATM   80  H32 UNL     1      -7.746   2.642   0.234  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.151  -0.738   3.484  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.402  -1.768   3.592  1.00  0.00           H  
HETATM   83  H35 UNL     1       4.024  -0.124   2.658  1.00  0.00           H  
HETATM   84  H36 UNL     1       4.192   0.083   0.855  1.00  0.00           H  
HETATM   85  H37 UNL     1       5.153   1.872   2.377  1.00  0.00           H  
HETATM   86  H38 UNL     1       6.382   0.597   2.904  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   52
CONECT    5    6    6   48
CONECT    6    7   11
CONECT    7    8    8   53
CONECT    8    9
CONECT    9   10
CONECT   10   54   55   56
CONECT   11   12   57   58
CONECT   12   13   47
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   16   46
CONECT   16   17   63
CONECT   17   18   18   64
CONECT   18   19   45
CONECT   19   20   65
CONECT   20   21   21   22
CONECT   22   23   23   31
CONECT   23   24   66
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   67   68   69
CONECT   27   28   30
CONECT   28   29
CONECT   29   70   71   72
CONECT   30   31   31   73
CONECT   31   32
CONECT   32   33   74
CONECT   33   34   34   35
CONECT   35   36   36   44
CONECT   36   37   75
CONECT   37   38   38
CONECT   38   39   43
CONECT   39   40   40   76
CONECT   40   41   77
CONECT   41   42   42   78
CONECT   42   43   79
CONECT   43   44   44
CONECT   44   80
CONECT   45   46   46   81
CONECT   46   82
CONECT   47   48   83   84
CONECT   48   85   86
END

HMDB0258730
     RDKit          3D
Tariquidar
 86 91  0  0  0  0  0  0  0  0999 V2000
    7.0254    4.6244   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    3.3892   -1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455    2.2563   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.2305    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701    1.1154    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -0.1100    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945   -0.1042   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965    1.0311   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    0.9926   -2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    0.4642   -3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081   -1.2609    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -1.3924    1.7925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -2.4856    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -3.1010    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -2.3220    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.2833    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -1.7164    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.1322    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.7663    1.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.4134    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    0.7256    1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4531    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -2.7812    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -3.8070    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -5.1138    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -5.3917    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323   -3.5300    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712   -4.5750    0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151   -4.7815   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -2.2103    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -1.1596    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855    0.1502   -0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    0.5549   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314   -0.2724   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5282    1.9470   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9038    2.3160   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    3.5638   -3.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7341    4.5419   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    5.8297   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    6.8178   -2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1645    6.4669   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703    5.1844   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3568    4.1989   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    2.8989   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.1786    2.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -1.7672    2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344   -0.1719    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.9924    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483    5.4932   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    4.7517   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    4.7515   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    3.1967    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086   -1.0384   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3758    1.2399   -4.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087   -0.0230   -3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -0.3394   -4.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477   -1.2031    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   -2.1770    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -2.2184   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -3.3177    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -3.3596    2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -4.1275    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -2.7347   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -1.6838   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.4733    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -2.9706    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -6.4560    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -4.8888    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -4.9364    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3836   -4.3975    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6357   -4.3067   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -5.8846   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781   -2.0649   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.9616   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    1.5699   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    6.0810   -3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736    7.8167   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7147    7.2717   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5673    4.9470    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    2.6423    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.7383    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -1.7684    3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.1240    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    0.0829    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    1.8717    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.5972    2.9037 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
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 18 45  1  0
 45 46  2  0
 12 47  1  0
 47 48  1  0
  8  3  1  0
 46 15  1  0
 48  5  1  0
 31 22  1  0
 44 35  1  0
 43 38  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  7 53  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 16 63  1  0
 17 64  1  0
 19 65  1  0
 23 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 36 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
 47 84  1  0
 48 85  1  0
 48 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
XR9576	ChEMBL
XR-9576TARIQUIDAR	ChEMBL
Tariquidarth	MeSH

Chemical Formula

C₃₈H₃₈N₄O₆

Average Molecular Weight

646.744

Monoisotopic Molecular Weight

646.27913496

IUPAC Name

N-[2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide

Traditional Name

tariquidar

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CN(CCC3=CC=C(NC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C4=CN=C5C=CC=CC5=C4)C=C3)CC2)C=C1OC

InChI Identifier

InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)

InChI Key

LGGHDPFKSSRQNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Quinoline-3-carboxamide
Quinoline
Tetrahydroisoquinoline
Dimethoxybenzene
O-dimethoxybenzene
Pyridine carboxylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Methoxyaniline
Phenethylamine
Phenoxy compound
Anisole
Phenol ether
Benzoyl
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Pyridine
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.26	ALOGPS
logP	5.68	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.45	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.25 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	188.12 m³·mol⁻¹	ChemAxon
Polarizability	70.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	247.89	30932474
DeepCCS	[M-H]-	246.06	30932474
DeepCCS	[M-2H]-	279.3	30932474
DeepCCS	[M+Na]+	253.525	30932474
AllCCS	[M+H]+	255.1	32859911
AllCCS	[M+H-H2O]+	254.2	32859911
AllCCS	[M+NH4]+	255.8	32859911
AllCCS	[M+Na]+	256.0	32859911
AllCCS	[M-H]-	231.6	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tariquidar	COC1=CC2=C(CN(CCC3=CC=C(NC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C4=CN=C5C=CC=CC5=C4)C=C3)CC2)C=C1OC	6872.3	Standard polar	33892256
Tariquidar	COC1=CC2=C(CN(CCC3=CC=C(NC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C4=CN=C5C=CC=CC5=C4)C=C3)CC2)C=C1OC	5281.5	Standard non polar	33892256
Tariquidar	COC1=CC2=C(CN(CCC3=CC=C(NC(=O)C4=CC(OC)=C(OC)C=C4NC(=O)C4=CN=C5C=CC=CC5=C4)C=C3)CC2)C=C1OC	6255.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tariquidar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)C=C1)CC2	5861.6	Semi standard non polar	33892256
Tariquidar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)C=C1)CC2	4817.0	Standard non polar	33892256
Tariquidar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)C=C1)CC2	7336.7	Standard polar	33892256
Tariquidar,1TMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)C=C1)CC2	5812.5	Semi standard non polar	33892256
Tariquidar,1TMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)C=C1)CC2	4810.5	Standard non polar	33892256
Tariquidar,1TMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)C=C1)CC2	7392.9	Standard polar	33892256
Tariquidar,2TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)[Si](C)(C)C)C=C1)CC2	5400.9	Semi standard non polar	33892256
Tariquidar,2TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)[Si](C)(C)C)C=C1)CC2	4492.6	Standard non polar	33892256
Tariquidar,2TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C)[Si](C)(C)C)C=C1)CC2	6919.7	Standard polar	33892256
Tariquidar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)C=C1)CC2	6036.6	Semi standard non polar	33892256
Tariquidar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)C=C1)CC2	4938.0	Standard non polar	33892256
Tariquidar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)C=C1)CC2	7292.8	Standard polar	33892256
Tariquidar,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)C=C1)CC2	5993.1	Semi standard non polar	33892256
Tariquidar,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)C=C1)CC2	4965.0	Standard non polar	33892256
Tariquidar,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(NC(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)C=C1)CC2	7347.5	Standard polar	33892256
Tariquidar,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)CC2	5826.9	Semi standard non polar	33892256
Tariquidar,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)CC2	4755.2	Standard non polar	33892256
Tariquidar,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N(C(=O)C3=CC(OC)=C(OC)C=C3N(C(=O)C3=CN=C4C=CC=CC4=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)CC2	6871.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tariquidar 10V, Positive-QTOF	splash10-0002-0113309000-bdc12de6a6975ae23be9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tariquidar 20V, Positive-QTOF	splash10-002r-0849403000-9b18253a12e89dc2c6ec	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tariquidar 40V, Positive-QTOF	splash10-004i-0911000000-4d611f9e187fa6af7755	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tariquidar 10V, Negative-QTOF	splash10-0002-0101009000-c3a9b8c038c517481ee6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tariquidar 20V, Negative-QTOF	splash10-004l-0824039000-8abd502b9d210cb3463f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tariquidar 40V, Negative-QTOF	splash10-004l-0911011000-af0907a1fb3faf98d562	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06240

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

130650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tariquidar

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tariquidar (HMDB0258730)

MOL for HMDB0258730 (Tariquidar)

3D MOL for HMDB0258730 (Tariquidar)

3D SDF for HMDB0258730 (Tariquidar)

3D-SDF for HMDB0258730 (Tariquidar)

PDB for HMDB0258730 (Tariquidar)

3D PDB for HMDB0258730 (Tariquidar)

SMILES for HMDB0258730 (Tariquidar)

INCHI for HMDB0258730 (Tariquidar)

Structure for HMDB0258730 (Tariquidar)

3D Structure for HMDB0258730 (Tariquidar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra