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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:17 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033980

Secondary Accession Numbers

HMDB33980

Metabolite Identification

Common Name

7-Methoxy-2-methylisoflavone

Description

7-Methoxy-2-methylisoflavone belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, 7-methoxy-2-methylisoflavone is considered to be a flavonoid. 7-Methoxy-2-methylisoflavone has been detected, but not quantified in, several different foods, such as herbs and spices, black tea, teas (Camellia sinensis), green tea, and herbal tea. This could make 7-methoxy-2-methylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Methoxy-2-methylisoflavone.

Structure

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

HMDB0033980
     RDKit          3D
7-Methoxy-2-methylisoflavone
 34 36  0  0  0  0  0  0  0  0999 V2000
    6.2608    0.4821    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    0.9700   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.5188   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.5397    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.9296    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -0.2705    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.6652    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -1.6478    1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.0041   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.4109    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.6382   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0933   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -1.3335    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.1246    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.3364    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.0483   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.7798   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    1.4069   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.7806   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.2014   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.3390   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    1.2228    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.4778    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.0441    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.7588    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.2251   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -3.0611   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101   -1.7012    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    0.4811    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    1.3004    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    1.1405   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    2.5968   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    2.2674   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    2.0452   -1.3854 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
  7  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
  9 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 20 34  1  0
M  END


  Mrv0541 05061307282D          

 20 22  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    2.1434    1.2375    0.0000 C   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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033980

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(=O)C(=C(C)O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3

> <INCHI_KEY>
XRGWZIGGCNSFRY-UHFFFAOYSA-N

> <FORMULA>
C17H14O3

> <MOLECULAR_WEIGHT>
266.2913

> <EXACT_MASS>
266.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.90305365947122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-2-methyl-3-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.381969799

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.733336616149042

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
78.02250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-2-methyl-3-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033980
     RDKit          3D
7-Methoxy-2-methylisoflavone
 34 36  0  0  0  0  0  0  0  0999 V2000
    6.2608    0.4821    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    0.9700   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.5188   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.5397    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.9296    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -0.2705    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.6652    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -1.6478    1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.0041   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.4109    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.6382   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0933   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -1.3335    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.1246    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.3364    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.0483   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.7798   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    1.4069   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.7806   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.2014   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.3390   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    1.2228    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.4778    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.0441    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.7588    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.2251   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -3.0611   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101   -1.7012    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    0.4811    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    1.3004    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    1.1405   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    2.5968   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    2.2674   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    2.0452   -1.3854 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
  7  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
  9 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 20 34  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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   19                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10   13   15                                                       
CONECT   11    1   16   20                                                  
CONECT   12    6    7   16                                                  
CONECT   13    8   10   19                                                  
CONECT   14    9   15   17                                                  
CONECT   15   10   14   20                                                  
CONECT   16   11   12   17                                                  
CONECT   17   14   16   18                                                  
CONECT   18   17                                                            
CONECT   19    2   13                                                       
CONECT   20   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0033980
HETATM    1  C1  UNL     1       6.261   0.482   0.192  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.064   0.970  -0.319  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.791   0.519  -0.077  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.490  -0.540   0.747  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.191  -0.930   0.936  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.163  -0.271   0.305  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.139  -0.665   0.497  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.408  -1.648   1.263  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.149   0.004  -0.140  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.527  -0.411   0.070  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.976  -1.638  -0.440  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.258  -2.093  -0.292  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.201  -1.333   0.391  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.776  -0.125   0.897  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.470   0.336   0.746  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.800   1.048  -0.950  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.908   1.780  -1.644  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.471   1.407  -1.117  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.465   0.781  -0.514  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.768   1.201  -0.726  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.948   0.339  -0.690  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.785   1.223   0.835  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.190  -0.478   0.703  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.330  -1.044   1.232  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.945  -1.759   1.582  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.216  -2.225  -0.977  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.566  -3.061  -0.706  1.00  0.00           H  
HETATM   28  H8  UNL     1      -6.210  -1.701   0.503  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.506   0.481   1.433  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.166   1.300   1.156  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.729   1.140  -1.953  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.293   2.597  -0.988  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.519   2.267  -2.569  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.957   2.045  -1.385  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   10   16   16
CONECT   10   11   11   15
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   30
CONECT   16   17   18
CONECT   17   31   32   33
CONECT   18   19
CONECT   19   20   20
CONECT   20   34
END

HMDB0033980
     RDKit          3D
7-Methoxy-2-methylisoflavone
 34 36  0  0  0  0  0  0  0  0999 V2000
    6.2608    0.4821    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635    0.9700   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.5188   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.5397    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.9296    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -0.2705    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.6652    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -1.6478    1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.0041   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -0.4109    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.6382   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.0933   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -1.3335    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.1246    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.3364    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.0483   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.7798   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    1.4069   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.7806   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.2014   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    0.3390   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    1.2228    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.4778    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.0441    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.7588    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.2251   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -3.0611   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101   -1.7012    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    0.4811    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    1.3004    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    1.1405   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    2.5968   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    2.2674   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    2.0452   -1.3854 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
  7  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
  9 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₃

Average Molecular Weight

266.2913

Monoisotopic Molecular Weight

266.094294314

IUPAC Name

7-methoxy-2-methyl-3-phenyl-4H-chromen-4-one

Traditional Name

7-methoxy-2-methyl-3-phenylchromen-4-one

CAS Registry Number

19725-44-1

SMILES

COC1=CC2=C(C=C1)C(=O)C(=C(C)O2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3

InChI Key

XRGWZIGGCNSFRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

7-o-methylisoflavone
Isoflavone
Chromone
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050002 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033980)

Cellular substructure

Membrane (HMDB: HMDB0033980)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033980)

Source

Exogenous

Food

Food (HMDB: HMDB0033980)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033980)

Not Available

Nutrient (HMDB: HMDB0033980)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 143 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.63 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3.38	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.02 m³·mol⁻¹	ChemAxon
Polarizability	28.9 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
DarkChem	[M+H]+	163.257	31661259
DarkChem	[M-H]-	164.782	31661259
DeepCCS	[M+H]+	166.002	30932474
DeepCCS	[M-H]-	163.644	30932474
DeepCCS	[M-2H]-	197.091	30932474
DeepCCS	[M+Na]+	172.318	30932474
AllCCS	[M+H]+	160.9	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	164.5	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	164.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Methoxy-2-methylisoflavone	COC1=CC2=C(C=C1)C(=O)C(=C(C)O2)C1=CC=CC=C1	3267.7	Standard polar	33892256
7-Methoxy-2-methylisoflavone	COC1=CC2=C(C=C1)C(=O)C(=C(C)O2)C1=CC=CC=C1	2392.0	Standard non polar	33892256
7-Methoxy-2-methylisoflavone	COC1=CC2=C(C=C1)C(=O)C(=C(C)O2)C1=CC=CC=C1	2462.2	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 - 7-Methoxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gi0-0490000000-5140dea40104af009b1e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methoxy-2-methylisoflavone 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 - 7-Methoxy-2-methylisoflavone 10V, Positive-QTOF	splash10-014i-0090000000-e4d9a3150a394e5fe79c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 20V, Positive-QTOF	splash10-014i-0090000000-fac0cca3f419da349fd3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 40V, Positive-QTOF	splash10-1003-4790000000-7ffbd87e88c420f0d0b3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 10V, Negative-QTOF	splash10-014i-0090000000-9163591cf2b42d1493c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 20V, Negative-QTOF	splash10-014i-0090000000-113752f94f52c90180be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 40V, Negative-QTOF	splash10-05mt-3980000000-987bc93c44e7a41e9d43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 10V, Negative-QTOF	splash10-014i-0090000000-b69facf5c5f0a18961c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 20V, Negative-QTOF	splash10-014i-0090000000-b69facf5c5f0a18961c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 40V, Negative-QTOF	splash10-05mk-1890000000-2b76375f95058956c0f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 10V, Positive-QTOF	splash10-014i-0090000000-751829d274633c75ad76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 20V, Positive-QTOF	splash10-014i-0090000000-ca1e28c6fcfe87239fad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methoxy-2-methylisoflavone 40V, Positive-QTOF	splash10-006x-4950000000-e99b1a9624e033f5f85a	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

FDB012212

KNApSAcK ID

C00009381

Chemspider ID

314562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

354368

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839601

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 7-Methoxy-2-methylisoflavone (HMDB0033980)

MOL for HMDB0033980 (7-Methoxy-2-methylisoflavone)

3D MOL for HMDB0033980 (7-Methoxy-2-methylisoflavone)

3D SDF for HMDB0033980 (7-Methoxy-2-methylisoflavone)

3D-SDF for HMDB0033980 (7-Methoxy-2-methylisoflavone)

PDB for HMDB0033980 (7-Methoxy-2-methylisoflavone)

3D PDB for HMDB0033980 (7-Methoxy-2-methylisoflavone)

SMILES for HMDB0033980 (7-Methoxy-2-methylisoflavone)

INCHI for HMDB0033980 (7-Methoxy-2-methylisoflavone)

Structure for HMDB0033980 (7-Methoxy-2-methylisoflavone)

3D Structure for HMDB0033980 (7-Methoxy-2-methylisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra