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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:45:29 UTC

Update Date

2021-09-23 05:45:29 UTC

HMDB ID

HMDB0302020

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7,4'-Dimethoxyflavone

Description

7,4'-dimethoxyflavone is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7,4'-dimethoxyflavone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 7,4'-dimethoxyflavone can be found in fenugreek, which makes 7,4'-dimethoxyflavone a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302020
     RDKit          3D
7,4'-Dimethoxyflavone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.3769    1.5259    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194    0.2689    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.0011    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.2495   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -1.5684   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -0.6213   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.9008   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -2.1128   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.3411   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -3.4449   -1.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.3120   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -1.4563   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.3779   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.8437   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    1.9480    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    1.9465   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.9663   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.0996   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    0.0669   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    0.6540    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.9577    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.4432    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458    1.9505    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885    2.2369    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.9947   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.5761   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -2.9361   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422   -2.4355   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -0.4899   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    2.1261   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    2.7154    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383    0.9743    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.9261    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.4139    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    1.9517    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  7  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
M  END


  Mrv0541 02241221052D          

 21 23  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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   -1.6500    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
    0.0000   -1.6500    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
   -0.7145   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302020

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=CC=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-10H,1-2H3

> <INCHI_KEY>
LGTXUFBDCDFQIU-UHFFFAOYSA-N

> <FORMULA>
C17H14O4

> <MOLECULAR_WEIGHT>
282.2907

> <EXACT_MASS>
282.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.114237009765777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.652042567333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.996497374240967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.480185569287647

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
79.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302020
     RDKit          3D
7,4'-Dimethoxyflavone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.3769    1.5259    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194    0.2689    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.0011    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.2495   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -1.5684   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -0.6213   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.9008   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -2.1128   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.3411   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -3.4449   -1.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.3120   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -1.4563   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.3779   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.8437   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    1.9480    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    1.9465   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.9663   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.0996   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    0.0669   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    0.6540    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.9577    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.4432    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458    1.9505    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885    2.2369    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.9947   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.5761   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -2.9361   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422   -2.4355   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -0.4899   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    2.1261   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    2.7154    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383    0.9743    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.9261    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.4139    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    1.9517    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  7  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0302020
HETATM    1  C1  UNL     1      -6.377   1.526   0.874  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.919   0.269   0.476  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.571   0.001   0.281  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.152  -1.250  -0.112  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.804  -1.568  -0.322  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.854  -0.621  -0.135  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.436  -0.901  -0.339  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.047  -2.113  -0.727  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.416  -2.341  -0.913  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.861  -3.445  -1.266  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.274  -1.312  -0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.658  -1.456  -0.857  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.484  -0.378  -0.622  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.985   0.844  -0.230  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.793   1.948   0.014  1.00  0.00           O  
HETATM   16  C13 UNL     1       6.181   1.946  -0.108  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.624   0.966  -0.076  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.744  -0.100  -0.302  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.454   0.067  -0.141  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.267   0.654   0.265  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.594   0.958   0.468  1.00  0.00           C  
HETATM   22  H1  UNL     1      -7.404   1.443   1.288  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.746   1.951   1.688  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.389   2.237   0.012  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.931  -1.995  -0.257  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.583  -2.576  -0.628  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.625  -2.936  -0.903  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.042  -2.435  -1.170  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.539  -0.490  -0.747  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.484   2.126  -1.152  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.636   2.715   0.573  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.638   0.974   0.240  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.200   1.926   0.235  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.490   1.414   0.413  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.919   1.952   0.780  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   20
CONECT    7    8    8   19
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   17
CONECT   15   16
CONECT   16   30   31   32
CONECT   17   18   18   33
CONECT   18   19
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0302020
     RDKit          3D
7,4'-Dimethoxyflavone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.3769    1.5259    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194    0.2689    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.0011    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.2495   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -1.5684   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -0.6213   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.9008   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -2.1128   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.3411   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -3.4449   -1.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.3120   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -1.4563   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.3779   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.8437   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    1.9480    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    1.9465   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.9663   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.0996   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    0.0669   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    0.6540    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.9577    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.4432    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458    1.9505    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885    2.2369    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.9947   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.5761   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -2.9361   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422   -2.4355   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -0.4899   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    2.1261   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    2.7154    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383    0.9743    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.9261    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.4139    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    1.9517    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 19  7  1  0
 18 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
74'-Dimethoxyflavone	ChEMBL
4'7-Dimethoxyflavone	ChEMBL

Chemical Formula

C₁₇H₁₄O₄

Average Molecular Weight

282.2907

Monoisotopic Molecular Weight

282.089208936

IUPAC Name

7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

7-methoxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=CC=C(OC)C=C2O1

InChI Identifier

InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-10H,1-2H3

InChI Key

LGTXUFBDCDFQIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fenugreek (FooDB: FOOD00186)

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	3.41	ALOGPS
logP	2.65	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.9 m³·mol⁻¹	ChemAxon
Polarizability	30.11 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	165.339	32859911
AllCCS	[M+H-H2O]+	161.47	32859911
AllCCS	[M+Na]+	169.968	32859911
AllCCS	[M+NH4]+	168.934	32859911
AllCCS	[M-H]-	168.277	32859911
AllCCS	[M+Na-2H]-	167.584	32859911
AllCCS	[M+HCOO]-	166.959	32859911
DeepCCS	[M+H]+	167.271	30932474
DeepCCS	[M-H]-	164.913	30932474
DeepCCS	[M-2H]-	197.799	30932474
DeepCCS	[M+Na]+	173.364	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 10V, Positive-QTOF	splash10-001i-0090000000-acdd6b6885abe5b83721	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 20V, Positive-QTOF	splash10-001i-0090000000-645a8038091b5fb9b252	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 40V, Positive-QTOF	splash10-0ufr-2790000000-9ea1192a71b86c20185f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 10V, Negative-QTOF	splash10-001i-0090000000-d99450ae01b229a1f7b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 20V, Negative-QTOF	splash10-001i-0090000000-0fb78f901ec3a7ce0490	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 40V, Negative-QTOF	splash10-0zpj-2690000000-0df9b5ef4d13502a63c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 10V, Positive-QTOF	splash10-001i-0090000000-a1ec03bfb8f05f85967d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 20V, Positive-QTOF	splash10-001i-0090000000-420a89e3d853567b9a9f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 40V, Positive-QTOF	splash10-00ko-0290000000-3f9664d12f152b01dcf4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 10V, Negative-QTOF	splash10-001i-0090000000-c44152ffeae3c0a6087e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,4'-Dimethoxyflavone 20V, Negative-QTOF	splash10-00m0-0090000000-de394514706d3901b277	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001753

KNApSAcK ID

C00020344

Chemspider ID

409828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

466269

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

Not Available

Showing metabocard for 7,4'-Dimethoxyflavone (HMDB0302020)

MOL for HMDB0302020 (7,4'-Dimethoxyflavone)

3D MOL for HMDB0302020 (7,4'-Dimethoxyflavone)

3D SDF for HMDB0302020 (7,4'-Dimethoxyflavone)

3D-SDF for HMDB0302020 (7,4'-Dimethoxyflavone)

PDB for HMDB0302020 (7,4'-Dimethoxyflavone)

3D PDB for HMDB0302020 (7,4'-Dimethoxyflavone)

SMILES for HMDB0302020 (7,4'-Dimethoxyflavone)

INCHI for HMDB0302020 (7,4'-Dimethoxyflavone)

Structure for HMDB0302020 (7,4'-Dimethoxyflavone)

3D Structure for HMDB0302020 (7,4'-Dimethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra