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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:54:02 UTC

Update Date

2021-09-26 23:06:41 UTC

HMDB ID

HMDB0253453

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indenolol

Description

Indenolol belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). Based on a literature review very few articles have been published on Indenolol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indenolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indenolol 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

HMDB0253453
     RDKit          3D
Indenolol
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.4329   -0.8519    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.0709    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.9896   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    1.1838    0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.5156   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.8121   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    1.2298   -1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2764    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.7802    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.4789   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.8926   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.4986   -2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.2998   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.7241   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.3468    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.9175    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.6137    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.5659    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.4713    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.9283    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.8226    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    0.0692    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.4359   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.5208   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.8003   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.9228    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    2.6267   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.5408   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.2689   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    1.3685   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.8785    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.4001    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    1.5457   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.8441   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.6149   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -0.7822    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.1458    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -1.0951    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -2.5981    0.3296 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 15 10  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
M  END


  Mrv0541 05271412452D          

 18 19  0  0  0  0            999 V2000
    3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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
    2.8578    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253453

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3

> <INCHI_KEY>
MPGBPFMOOXKQRX-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.3327

> <EXACT_MASS>
247.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.655038995663478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-inden-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.322683057

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.652834249533473

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087918433957654

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166403684079

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
74.3733

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1H-inden-4-yloxy)-3-(isopropylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253453
     RDKit          3D
Indenolol
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.4329   -0.8519    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.0709    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.9896   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    1.1838    0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.5156   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.8121   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    1.2298   -1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2764    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.7802    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.4789   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.8926   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.4986   -2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.2998   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.7241   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.3468    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.9175    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.6137    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.5659    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.4713    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.9283    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.8226    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    0.0692    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.4359   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.5208   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.8003   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.9228    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    2.6267   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.5408   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.2689   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    1.3685   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.8785    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.4001    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    1.5457   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.8441   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.6149   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -0.7822    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.1458    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -1.0951    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -2.5981    0.3296 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 15 10  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
M  END

HEADER    PROTEIN                                 27-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-14         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.853   2.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.479   3.589   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.321   2.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    3   14                                                       
CONECT    8    4   15                                                       
CONECT    9   13   16                                                       
CONECT   10   13   18                                                       
CONECT   11    1    2   16                                                  
CONECT   12    5    6   14                                                  
CONECT   13    9   10   17                                                  
CONECT   14    7   12   15                                                  
CONECT   15    8   14   18                                                  
CONECT   16    9   11                                                       
CONECT   17   13                                                            
CONECT   18   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0253453
HETATM    1  C1  UNL     1      -3.433  -0.852   2.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.962  -0.071   0.820  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.846  -0.990  -0.381  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.332   1.184   0.681  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.643   1.516  -0.483  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.358   0.812  -0.733  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.829   1.230  -1.975  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.286   1.276   0.279  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.894   0.780   0.033  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.018   0.479  -0.551  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.417   0.893  -1.827  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.622   0.499  -2.309  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.483  -0.300  -1.589  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.129  -0.724  -0.330  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.923  -0.347   0.180  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.804  -0.918   1.524  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.870  -1.614   1.846  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.810  -1.566   0.710  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.469  -0.471   2.424  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.251  -1.928   1.776  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.223  -0.823   2.826  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.087   0.069   0.941  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.671  -0.436  -1.317  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.808  -1.521  -0.498  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.090  -1.800  -0.188  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.855   1.923   1.189  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.364   2.627  -0.383  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.291   1.541  -1.413  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.380  -0.269  -0.705  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.522   1.369  -2.636  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.683   0.879   1.277  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.369   2.400   0.377  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.737   1.546  -2.370  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.903   0.844  -3.310  1.00  0.00           H  
HETATM   35  H17 UNL     1       5.434  -0.615  -1.968  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.943  -0.782   2.171  1.00  0.00           H  
HETATM   37  H19 UNL     1       4.056  -2.146   2.808  1.00  0.00           H  
HETATM   38  H20 UNL     1       5.769  -1.095   1.023  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.941  -2.598   0.330  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26
CONECT    5    6   27   28
CONECT    6    7    8   29
CONECT    7   30
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15   15   18
CONECT   15   16
CONECT   16   17   17   36
CONECT   17   18   37
CONECT   18   38   39
END

HMDB0253453
     RDKit          3D
Indenolol
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.4329   -0.8519    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -0.0709    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.9896   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    1.1838    0.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.5156   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.8121   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    1.2298   -1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2764    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.7802    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.4789   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.8926   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.4986   -2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833   -0.2998   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.7241   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.3468    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.9175    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.6137    1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.5659    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.4713    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.9283    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.8226    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    0.0692    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.4359   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.5208   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.8003   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.9228    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    2.6267   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    1.5408   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -0.2689   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    1.3685   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.8785    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.4001    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    1.5457   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.8441   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.6149   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -0.7822    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.1458    2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -1.0951    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -2.5981    0.3296 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 15 10  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
INDENOLOL hydrochloride	ChEMBL, MeSH
SCH 28316Z	ChEMBL
Indenolol, HCL(R)-isomer	MeSH
Indenolol, HCL(+-)-isomer	MeSH
1-(7-Indenyloxy)-3-isopropylaminopropan-2-ol.hcl	MeSH
YB-2	MeSH
Indenolol, HCL(+)-isomer	MeSH
Indenolol, HCL(S)-isomer	MeSH

Chemical Formula

C₁₅H₂₁NO₂

Average Molecular Weight

247.3327

Monoisotopic Molecular Weight

247.157228921

IUPAC Name

1-(1H-inden-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

Traditional Name

1-(1H-inden-4-yloxy)-3-(isopropylamino)propan-2-ol

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)COC1=CC=CC2=C1C=CC2

InChI Identifier

InChI=1S/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3

InChI Key

MPGBPFMOOXKQRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indenes and isoindenes

Sub Class

Not Available

Direct Parent

Indenes and isoindenes

Alternative Parents

Substituents

Indene
Alkyl aryl ether
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.53	ALOGPS
logP	2.32	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.37 m³·mol⁻¹	ChemAxon
Polarizability	28.66 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
DeepCCS	[M+H]+	157.263	30932474
DeepCCS	[M-H]-	154.906	30932474
DeepCCS	[M-2H]-	188.746	30932474
DeepCCS	[M+Na]+	163.929	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	163.4	32859911
AllCCS	[M+Na]+	164.4	32859911
AllCCS	[M-H]-	162.7	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indenolol	CC(C)NCC(O)COC1=CC=CC2=C1C=CC2	2815.8	Standard polar	33892256
Indenolol	CC(C)NCC(O)COC1=CC=CC2=C1C=CC2	1959.3	Standard non polar	33892256
Indenolol	CC(C)NCC(O)COC1=CC=CC2=C1C=CC2	2005.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indenolol,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C=CC2)O[Si](C)(C)C)[Si](C)(C)C	2293.9	Semi standard non polar	33892256
Indenolol,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C=CC2)O[Si](C)(C)C)[Si](C)(C)C	2182.6	Standard non polar	33892256
Indenolol,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C=CC2)O[Si](C)(C)C)[Si](C)(C)C	2678.2	Standard polar	33892256
Indenolol,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C=CC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2735.5	Semi standard non polar	33892256
Indenolol,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C=CC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2639.3	Standard non polar	33892256
Indenolol,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C=CC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indenolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ff3-9820000000-5d13d5861f81b12f67af	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indenolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indenolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indenolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indenolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indenolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Indenolol 10V, Positive-QTOF	splash10-0002-1490000000-5e42b1ec7af1ff2b911e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 20V, Positive-QTOF	splash10-00yr-7940000000-a4f061f3533e4eff787c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 40V, Positive-QTOF	splash10-060r-9400000000-40dab5e4cf39344441ab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 10V, Negative-QTOF	splash10-000t-1790000000-af232f243097920c21c1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 20V, Negative-QTOF	splash10-001i-0900000000-fde9086e8b2381a66d00	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 40V, Negative-QTOF	splash10-001i-1900000000-33cf2c875bf880cbd249	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 10V, Positive-QTOF	splash10-0002-0090000000-44b4b612b00597d2d204	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 20V, Positive-QTOF	splash10-0002-9770000000-0a9b0af0241a461cab35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 40V, Positive-QTOF	splash10-0ab9-9300000000-56382309cbf0da465799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 10V, Negative-QTOF	splash10-0002-0940000000-8df795862e71aac3c3af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 20V, Negative-QTOF	splash10-001l-5900000000-087dd962ff4c2fb1ed77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indenolol 40V, Negative-QTOF	splash10-00o0-2900000000-af9cb71eec9b362c08d8	2021-10-12	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

DB08952

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Indenolol

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 Indenolol (HMDB0253453)

MOL for HMDB0253453 (Indenolol)

3D MOL for HMDB0253453 (Indenolol)

3D SDF for HMDB0253453 (Indenolol)

3D-SDF for HMDB0253453 (Indenolol)

PDB for HMDB0253453 (Indenolol)

3D PDB for HMDB0253453 (Indenolol)

SMILES for HMDB0253453 (Indenolol)

INCHI for HMDB0253453 (Indenolol)

Structure for HMDB0253453 (Indenolol)

3D Structure for HMDB0253453 (Indenolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra