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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:50:03 UTC

Update Date

2021-09-26 22:58:48 UTC

HMDB ID

HMDB0248485

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ilepcimide

Description

Ilepcimide, also known as antiepilepserine, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on Ilepcimide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ilepcimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ilepcimide 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

HMDB0248485
     RDKit          3D
Ilepcimide
 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2686   -2.2329   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.0847   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.4221   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.0278   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.4113    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.8404    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.3536    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.6216    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -0.6385    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.1457   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -1.1412   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    0.0013   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136    0.8617    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.4493   -0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.1500   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -0.6638   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.8448   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.3813    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.8807    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.5541    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.0251   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.4263    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    2.3414    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -2.1458   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.4381   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -0.2131    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.9901   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -2.2667   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.0963   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.9538    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.0858   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.2807    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.5027    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    1.1550    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.5767   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.9118    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10  5  1  0
 19 14  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END

  Mrv1533004161509072D          

 19 21  0  0  0  0            999 V2000
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248485

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(C=CC1=CC=C2OCOC2=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2

> <INCHI_KEY>
BLPUOQGPBJPXRL-UHFFFAOYSA-N

> <FORMULA>
C15H17NO3

> <MOLECULAR_WEIGHT>
259.305

> <EXACT_MASS>
259.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.34576675414285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2500953769999996

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27978937459873465

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
72.5844

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248485
     RDKit          3D
Ilepcimide
 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2686   -2.2329   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.0847   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.4221   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.0278   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.4113    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.8404    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.3536    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.6216    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -0.6385    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.1457   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -1.1412   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    0.0013   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136    0.8617    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.4493   -0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.1500   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -0.6638   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.8448   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.3813    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.8807    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.5541    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.0251   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.4263    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    2.3414    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -2.1458   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.4381   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -0.2131    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.9901   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -2.2667   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.0963   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.9538    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.0858   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.2807    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.5027    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    1.1550    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.5767   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.9118    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10  5  1  0
 19 14  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.259   5.923   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12    5                                                       
CONECT   14    2   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0248485
HETATM    1  O1  UNL     1       1.269  -2.233  -1.025  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.307  -1.085  -0.532  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.041  -0.422  -0.151  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.099  -1.028  -0.328  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.353  -0.411   0.032  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.464   0.840   0.581  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.705   1.354   0.895  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.870   0.622   0.666  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.777  -0.638   0.114  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.538  -1.146  -0.197  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.082  -1.141  -0.005  1.00  0.00           O  
HETATM   12  C10 UNL     1      -6.931   0.001  -0.002  1.00  0.00           C  
HETATM   13  O3  UNL     1      -6.214   0.862   0.870  1.00  0.00           O  
HETATM   14  N1  UNL     1       2.554  -0.449  -0.350  1.00  0.00           N  
HETATM   15  C11 UNL     1       3.742  -1.150  -0.741  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.997  -0.664  -0.105  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.027   0.845  -0.213  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.897   1.381   0.612  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.552   0.881   0.225  1.00  0.00           C  
HETATM   20  H1  UNL     1       0.092   0.554   0.267  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.097  -2.025  -0.759  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.590   1.426   0.769  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.790   2.341   1.329  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.469  -2.146  -0.634  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.865   0.438  -1.018  1.00  0.00           H  
HETATM   26  H7  UNL     1      -7.945  -0.213   0.338  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.852  -0.990  -1.854  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.621  -2.267  -0.648  1.00  0.00           H  
HETATM   29  H10 UNL     1       5.856  -1.096  -0.682  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.091  -0.954   0.959  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.834   1.086  -1.285  1.00  0.00           H  
HETATM   32  H13 UNL     1       5.966   1.281   0.154  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.919   2.503   0.542  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.147   1.155   1.690  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.118   1.577  -0.536  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.902   0.912   1.146  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4   20
CONECT    4    5   21
CONECT    5    6    6   10
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   13
CONECT    9   10   10   11
CONECT   10   24
CONECT   11   12
CONECT   12   13   25   26
CONECT   14   15   19
CONECT   15   16   27   28
CONECT   16   17   29   30
CONECT   17   18   31   32
CONECT   18   19   33   34
CONECT   19   35   36
END

HMDB0248485
     RDKit          3D
Ilepcimide
 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2686   -2.2329   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.0847   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.4221   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.0278   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.4113    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.8404    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.3536    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.6216    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -0.6385    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.1457   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -1.1412   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308    0.0013   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136    0.8617    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.4493   -0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.1500   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -0.6638   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.8448   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.3813    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    0.8807    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    0.5541    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.0251   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.4263    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    2.3414    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -2.1458   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.4381   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9451   -0.2131    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.9901   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -2.2667   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.0963   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.9538    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.0858   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.2807    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.5027    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    1.1550    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.5767   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.9118    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10  5  1  0
 19 14  1  0
 13  8  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Antiepilepserine	HMDB
Ilepcimide, (e)-isomer	HMDB
3,4-Methylenedioxycinnamylpiperidine	HMDB
Antiepilepsirine	HMDB
Ilepcimide	MeSH

Chemical Formula

C₁₅H₁₇NO₃

Average Molecular Weight

259.305

Monoisotopic Molecular Weight

259.120843411

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

O=C(C=CC1=CC=C2OCOC2=C1)N1CCCCC1

InChI Identifier

InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2

InChI Key

BLPUOQGPBJPXRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
Styrene
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
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)

Source

Exogenous

Exogenous (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	2.3	ALOGPS
logP	2.25	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.58 m³·mol⁻¹	ChemAxon
Polarizability	28.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	158.62	30932474
DeepCCS	[M-H]-	156.224	30932474
DeepCCS	[M-2H]-	189.217	30932474
DeepCCS	[M+Na]+	164.62	30932474
AllCCS	[M+H]+	160.7	32859911
AllCCS	[M+H-H2O]+	157.0	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.0	32859911
AllCCS	[M-H]-	164.1	32859911
AllCCS	[M+Na-2H]-	163.9	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ilepcimide	O=C(C=CC1=CC=C2OCOC2=C1)N1CCCCC1	3270.0	Standard polar	33892256
Ilepcimide	O=C(C=CC1=CC=C2OCOC2=C1)N1CCCCC1	2246.0	Standard non polar	33892256
Ilepcimide	O=C(C=CC1=CC=C2OCOC2=C1)N1CCCCC1	2557.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepcimide GC-MS (Non-derivatized) - 70eV, Positive	splash10-005c-5690000000-b64517085dcc65e53a4c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepcimide 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 - Ilepcimide 10V, Positive-QTOF	splash10-03di-0490000000-1d92a08b993e8f94292d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepcimide 20V, Positive-QTOF	splash10-01ta-0980000000-db377691bd76ed7be354	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepcimide 40V, Positive-QTOF	splash10-0f92-4910000000-f09d077b243273a0ff49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepcimide 10V, Negative-QTOF	splash10-0a4i-0090000000-7e06f2d8f2f1d0f61141	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepcimide 20V, Negative-QTOF	splash10-0a4i-0090000000-28f7f56508e68e624a99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepcimide 40V, Negative-QTOF	splash10-066s-1950000000-912808fb725d129d81c5	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

49601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ilepcimide

METLIN ID

Not Available

PubChem Compound

54930

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 Ilepcimide (HMDB0248485)

MOL for HMDB0248485 (Ilepcimide)

3D MOL for HMDB0248485 (Ilepcimide)

3D SDF for HMDB0248485 (Ilepcimide)

3D-SDF for HMDB0248485 (Ilepcimide)

PDB for HMDB0248485 (Ilepcimide)

3D PDB for HMDB0248485 (Ilepcimide)

SMILES for HMDB0248485 (Ilepcimide)

INCHI for HMDB0248485 (Ilepcimide)

Structure for HMDB0248485 (Ilepcimide)

3D Structure for HMDB0248485 (Ilepcimide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra