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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:28 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030382

Secondary Accession Numbers

HMDB30382

Metabolite Identification

Common Name

2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone

Description

2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone.

Structure

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

HMDB0030382
     RDKit          3D
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.1251    3.0697   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    2.0194   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    2.0309   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.8594   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.8616   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.5178   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.5127   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.3986    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.2967    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    1.1375   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    1.0084   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429    0.0324   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.8173    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.6663    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -1.6777    1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5127   -1.1684    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -2.3960    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691   -2.4911    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.4512    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    1.6831   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END


  Mrv0541 05061305112D          

 24 27  0  0  0  0            999 V2000
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 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030382

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C=C(CCCCC2=CC3=C(OCO3)C=C2)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22)

> <INCHI_KEY>
WVIITJBBQPBPEB-UHFFFAOYSA-N

> <FORMULA>
C20H19NO3

> <MOLECULAR_WEIGHT>
321.3698

> <EXACT_MASS>
321.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.8117641995084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2H-1,3-benzodioxol-5-yl)butyl]-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.765268492666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.387670662367935

> <JCHEM_PKA_STRONGEST_BASIC>
1.5353225693091535

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
95.02669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(2H-1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030382
     RDKit          3D
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.1251    3.0697   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    2.0194   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    2.0309   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.8594   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.8616   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.5178   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.5127   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.3986    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.2967    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    1.1375   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    1.0084   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429    0.0324   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.8173    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.6663    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -1.6777    1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5428   -1.5668    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -0.3056   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -0.2672   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -0.2988    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -1.4972    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -1.5621    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -0.4168    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679    0.7800    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.8427   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    2.9650   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6121   -0.8628    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4040   -2.3960    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  9 10  2  0
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 11 12  2  0
 12 13  1  0
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 16 17  1  0
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 22 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.592 -11.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.926 -12.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.594 -15.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.261 -16.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259 -12.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.260 -11.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.594 -14.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.927 -15.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.925  -9.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591 -12.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.927 -11.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.888 -10.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.925 -11.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.593 -12.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.261 -13.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.927 -14.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.261 -12.083   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -9.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258 -11.313   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      15.593 -13.623   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      19.594 -11.313   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.793  -9.297   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.793 -11.789   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   14                                                       
CONECT    6    2   15                                                       
CONECT    7    3   16                                                       
CONECT    8    4   17                                                       
CONECT    9   10   14                                                       
CONECT   10    9   19                                                       
CONECT   11   14   20                                                       
CONECT   12   15   18                                                       
CONECT   13   23   24                                                       
CONECT   14    5    9   11                                                  
CONECT   15    6   12   21                                                  
CONECT   16    7   17   18                                                  
CONECT   17    8   16   21                                                  
CONECT   18   12   16   22                                                  
CONECT   19   10   20   23                                                  
CONECT   20   11   19   24                                                  
CONECT   21   15   17                                                       
CONECT   22   18                                                            
CONECT   23   13   19                                                       
CONECT   24   13   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0030382
HETATM    1  O1  UNL     1       5.125   3.070  -0.482  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.447   2.019  -0.343  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.059   2.031  -0.473  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.355   0.859  -0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.892   0.862  -0.449  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.305  -0.518  -0.238  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.185  -0.513  -0.376  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.866   0.399   0.616  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.334   0.297   0.356  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.953   1.138  -0.532  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.328   1.008  -0.747  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.043   0.032  -0.057  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.427  -0.817   0.838  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.080  -0.666   1.026  1.00  0.00           C  
HETATM   15  O2  UNL     1      -6.379  -1.678   1.369  1.00  0.00           O  
HETATM   16  C14 UNL     1      -7.543  -1.567   0.559  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.398  -0.306  -0.083  1.00  0.00           O  
HETATM   18  N1  UNL     1       3.017  -0.267  -0.035  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.356  -0.299   0.095  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.994  -1.497   0.384  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.374  -1.562   0.524  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.098  -0.417   0.371  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.468   0.780   0.082  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.103   0.843  -0.056  1.00  0.00           C  
HETATM   25  H1  UNL     1       2.598   2.965  -0.696  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.497   1.547   0.353  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.549   1.266  -1.409  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.721  -1.215  -0.976  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.612  -0.863   0.769  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.532  -1.558  -0.134  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.511  -0.316  -1.401  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.618   0.043   1.630  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.539   1.430   0.405  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.419   1.898  -1.075  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.835   1.660  -1.441  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.568  -1.309   1.714  1.00  0.00           H  
HETATM   37  H13 UNL     1      -8.414  -1.561   1.251  1.00  0.00           H  
HETATM   38  H14 UNL     1      -7.586  -2.395  -0.173  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.513  -1.168   0.092  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.404  -2.396   0.502  1.00  0.00           H  
HETATM   41  H17 UNL     1       6.869  -2.491   0.749  1.00  0.00           H  
HETATM   42  H18 UNL     1       8.171  -0.451   0.477  1.00  0.00           H  
HETATM   43  H19 UNL     1       7.032   1.683  -0.039  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4    4   25
CONECT    4    5   18
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10   14
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   36
CONECT   15   16
CONECT   16   17   37   38
CONECT   18   19   39
CONECT   19   20   20   24
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   23   42
CONECT   23   24   24   43
END

HMDB0030382
     RDKit          3D
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.1251    3.0697   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    2.0194   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    2.0309   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.8594   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.8616   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.5178   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.5127   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.3986    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.2967    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    1.1375   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    1.0084   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429    0.0324   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.8173    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.6663    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -1.6777    1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5428   -1.5668    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3985   -0.3056   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -0.2672   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -0.2988    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -1.4972    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -1.5621    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -0.4168    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679    0.7800    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.8427   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    2.9650   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    1.5473    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.2662   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -1.2151   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.8628    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.5583   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -0.3156   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.0431    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    1.4297    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    1.8981   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    1.6597   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.3090    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -1.5608    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5864   -2.3948   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -1.1684    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -2.3960    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691   -2.4911    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.4512    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    1.6831   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 14  9  1  0
 24 19  1  0
 17 12  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₃

Average Molecular Weight

321.3698

Monoisotopic Molecular Weight

321.136493479

IUPAC Name

2-[4-(2H-1,3-benzodioxol-5-yl)butyl]-1,4-dihydroquinolin-4-one

Traditional Name

2-[4-(2H-1,3-benzodioxol-5-yl)butyl]-1H-quinolin-4-one

CAS Registry Number

17889-77-9

SMILES

O=C1C=C(CCCCC2=CC3=C(OCO3)C=C2)NC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22)

InChI Key

WVIITJBBQPBPEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Benzodioxole
Pyridine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Azacycle
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030382)

Cellular substructure

Membrane (HMDB: HMDB0030382)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030382)

Source

Endogenous

Endogenous (HMDB: HMDB0030382)

Plant

Plant (HMDB: HMDB0030382)

Exogenous

Food

Food (HMDB: HMDB0030382)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	224 °C	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
Water Solubility	0.0032 g/L	ALOGPS
logP	4.24	ALOGPS
logP	4.77	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.03 m³·mol⁻¹	ChemAxon
Polarizability	35.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.053	31661259
DarkChem	[M-H]-	174.185	31661259
DeepCCS	[M-2H]-	205.527	30932474
DeepCCS	[M+Na]+	181.092	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	177.8	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.5	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone	O=C1C=C(CCCCC2=CC3=C(OCO3)C=C2)NC2=CC=CC=C12	3865.0	Standard polar	33892256
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone	O=C1C=C(CCCCC2=CC3=C(OCO3)C=C2)NC2=CC=CC=C12	2872.2	Standard non polar	33892256
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone	O=C1C=C(CCCCC2=CC3=C(OCO3)C=C2)NC2=CC=CC=C12	3315.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone,1TMS,isomer #1	C[Si](C)(C)N1C(CCCCC2=CC=C3OCOC3=C2)=CC(=O)C2=CC=CC=C21	3153.0	Semi standard non polar	33892256
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone,1TMS,isomer #1	C[Si](C)(C)N1C(CCCCC2=CC=C3OCOC3=C2)=CC(=O)C2=CC=CC=C21	3004.3	Standard non polar	33892256
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(CCCCC2=CC=C3OCOC3=C2)=CC(=O)C2=CC=CC=C21	3340.5	Semi standard non polar	33892256
2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(CCCCC2=CC=C3OCOC3=C2)=CC(=O)C2=CC=CC=C21	3229.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-0932000000-a7e5f249ca2e4209dd7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 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 - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 10V, Positive-QTOF	splash10-00di-0119000000-7de2a15e00d373533b20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 20V, Positive-QTOF	splash10-00dl-0927000000-c520cd3619e0990b5166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 40V, Positive-QTOF	splash10-0006-2910000000-0ffd36542b8b7fb45d53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 10V, Negative-QTOF	splash10-00di-0009000000-cf8aa2f437128b2435bb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 20V, Negative-QTOF	splash10-00di-0029000000-8358bba212081218eda8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 40V, Negative-QTOF	splash10-0006-2961000000-6a69529503e8d39a60cc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 10V, Negative-QTOF	splash10-00di-0009000000-a02699f9e81eef332dc2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 20V, Negative-QTOF	splash10-00di-0039000000-1043da47cc68790d36c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 40V, Negative-QTOF	splash10-014i-0559000000-1512c7a16c57883fbafb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 10V, Positive-QTOF	splash10-00di-0009000000-ea388187e28d809ce579	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 20V, Positive-QTOF	splash10-00di-0239000000-8df2eca811a40dc679f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone 40V, Positive-QTOF	splash10-015a-1940000000-1b9b7baf03c85c047d9a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002233

KNApSAcK ID

Not Available

Chemspider ID

4884966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6325654

PDB ID

Not Available

ChEBI ID

169264

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone (HMDB0030382)

MOL for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

3D MOL for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

3D SDF for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

3D-SDF for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

PDB for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

3D PDB for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

SMILES for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

INCHI for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

Structure for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

3D Structure for HMDB0030382 (2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra