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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:33:48 UTC

Update Date

2022-03-07 02:57:06 UTC

HMDB ID

HMDB0041644

Secondary Accession Numbers

HMDB41644

Metabolite Identification

Common Name

2',7-Dihydroxy-4',5'-dimethoxyisoflavone

Description

2',7-Dihydroxy-4',5'-dimethoxyisoflavone belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Based on a literature review very few articles have been published on 2',7-Dihydroxy-4',5'-dimethoxyisoflavone.

Structure

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

HMDB0041644
     RDKit          3D
2',7-Dihydroxy-4',5'-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.2843    1.9220   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.6434   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.4932   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.5886   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.4158    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    2.4928    0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.1506    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.0280    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.1207    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -0.2589    1.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -0.2579    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -0.4087    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044   -0.4074    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.5539    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.2591   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.1119   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.1123   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.0340   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.1684   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.9285    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.8258   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.8596   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -2.9322   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    2.5454   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    2.4735    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    1.7496   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    2.6041   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    3.4179    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.1302    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -0.5235    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.2459    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584   -0.2562   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.0096   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.9302    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.8037   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -3.4344    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -2.8678   -0.9922 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21  3  1  0
 18  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 20 34  1  0
 23 35  1  0
 23 36  1  0
 23 37  1  0
M  END


  Mrv0541 02271201272D          

 23 25  0  0  0  0            999 V2000
   -1.7847    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041644

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1OC)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3

> <INCHI_KEY>
UYOJEKMKWXYOEQ-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.64916618468452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.41509518

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.046902548963875

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.47159557151593

> <JCHEM_PKA_STRONGEST_BASIC>
-4.523287955699002

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
82.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041644
     RDKit          3D
2',7-Dihydroxy-4',5'-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.2843    1.9220   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.6434   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.4932   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.5886   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.4158    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    2.4928    0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.1506    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.0280    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.1207    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -0.2589    1.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -0.2579    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -0.4087    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044   -0.4074    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.5539    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.2591   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.1119   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.1123   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.0340   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.1684   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.9285    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.8258   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.8596   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -2.9322   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    2.5454   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    2.4735    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    1.7496   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    2.6041   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    3.4179    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.1302    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -0.5235    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.2459    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584   -0.2562   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.0096   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.9302    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.8037   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -3.4344    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -2.8678   -0.9922 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21  3  1  0
 18  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 20 34  1  0
 23 35  1  0
 23 36  1  0
 23 37  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.331   3.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.999   2.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.999   0.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.665   0.184   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.665  -1.356   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.337   2.494   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.337   0.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.669   0.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669  -1.356   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.337  -2.126   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.002  -1.356   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.002   0.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667   0.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.667   2.494   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.665   3.264   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.004  -2.126   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.331   0.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.666   0.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.666   2.494   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.001   3.264   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.336  -1.356   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.337  -3.666   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.004  -4.437   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    4   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    2   14                                                       
CONECT   16    9   21                                                       
CONECT   17    3   18                                                       
CONECT   18   17   19                                                       
CONECT   19    1   18   20                                                  
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   10   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0041644
HETATM    1  C1  UNL     1      -5.284   1.922  -0.628  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.693   0.643  -0.530  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.341   0.493  -0.299  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.533   1.589  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.206   1.416   0.062  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.337   2.493   0.210  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.620   0.151   0.160  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.824   0.028   0.397  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.345  -0.121   1.645  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.666  -0.259   1.838  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.525  -0.258   0.849  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.902  -0.409   1.119  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.804  -0.407   0.082  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.170  -0.554   0.308  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.340  -0.259  -1.202  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.982  -0.112  -1.464  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.072  -0.112  -0.428  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.702   0.034  -0.677  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.263   0.168  -1.825  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.434  -0.928   0.023  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.828  -0.826  -0.213  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.560  -1.860  -0.333  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.253  -2.932  -0.446  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.827   2.545  -1.412  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.342   2.473   0.315  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.350   1.750  -0.969  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.902   2.604  -0.220  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.734   3.418   0.140  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.678  -0.130   2.505  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.226  -0.524   2.129  1.00  0.00           H  
HETATM   31  H8  UNL     1       7.756   0.246   0.462  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.058  -0.256  -2.016  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.592   0.010  -2.468  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.028  -1.930   0.093  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.770  -3.804  -1.034  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.605  -3.434   0.535  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.259  -2.868  -0.992  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   27
CONECT    5    6    7    7
CONECT    6   28
CONECT    7    8   20
CONECT    8    9    9   18
CONECT    9   10   29
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   30
CONECT   13   14   15   15
CONECT   14   31
CONECT   15   16   32
CONECT   16   17   17   33
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   21   34
CONECT   21   22
CONECT   22   23
CONECT   23   35   36   37
END

HMDB0041644
     RDKit          3D
2',7-Dihydroxy-4',5'-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.2843    1.9220   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.6434   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406    0.4932   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.5886   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.4158    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    2.4928    0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.1506    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.0280    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.1207    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -0.2589    1.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -0.2579    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -0.4087    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044   -0.4074    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.5539    0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.2591   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.1119   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.1123   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.0340   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.1684   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.9285    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.8258   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -1.8596   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -2.9322   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    2.5454   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    2.4735    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    1.7496   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    2.6041   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    3.4179    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.1302    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -0.5235    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.2459    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584   -0.2562   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.0096   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.9302    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -3.8037   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -3.4344    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -2.8678   -0.9922 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21  3  1  0
 18  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 20 34  1  0
 23 35  1  0
 23 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₆

Average Molecular Weight

314.2895

Monoisotopic Molecular Weight

314.07903818

IUPAC Name

7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one

Traditional Name

7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=C1OC)C1=COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3

InChI Key

UYOJEKMKWXYOEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

3p-methoxyisoflavone
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Benzopyran
4-alkoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an isoflavone (CPD-9531 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041644)
Cell membrane (HMDB: HMDB0041644)

Source

Exogenous

Exogenous (HMDB: HMDB0041644)

Food

Food (HMDB: HMDB0041644)

Endogenous

Plant

Plant (HMDB: HMDB0041644)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041644)

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
Water Solubility	0.046 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.63 m³·mol⁻¹	ChemAxon
Polarizability	31.65 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
DarkChem	[M+H]+	172.049	31661259
DarkChem	[M-H]-	174.118	31661259
DeepCCS	[M+H]+	176.54	30932474
DeepCCS	[M-H]-	174.182	30932474
DeepCCS	[M-2H]-	207.411	30932474
DeepCCS	[M+Na]+	182.637	30932474
AllCCS	[M+H]+	172.2	32859911
AllCCS	[M+H-H2O]+	168.7	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.5	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	173.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.02 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4088 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1785.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	250.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	506.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	479.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	265.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	869.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1390.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	416.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	291.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	70.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',7-Dihydroxy-4',5'-dimethoxyisoflavone	COC1=CC(O)=C(C=C1OC)C1=COC2=C(C=CC(O)=C2)C1=O	4410.3	Standard polar	33892256
2',7-Dihydroxy-4',5'-dimethoxyisoflavone	COC1=CC(O)=C(C=C1OC)C1=COC2=C(C=CC(O)=C2)C1=O	2871.0	Standard non polar	33892256
2',7-Dihydroxy-4',5'-dimethoxyisoflavone	COC1=CC(O)=C(C=C1OC)C1=COC2=C(C=CC(O)=C2)C1=O	3209.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',7-Dihydroxy-4',5'-dimethoxyisoflavone,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C2=COC3=CC(O)=CC=C3C2=O)C=C1OC	3073.3	Semi standard non polar	33892256
2',7-Dihydroxy-4',5'-dimethoxyisoflavone,1TMS,isomer #2	COC1=CC(O)=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C=C1OC	3072.2	Semi standard non polar	33892256
2',7-Dihydroxy-4',5'-dimethoxyisoflavone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C=C1OC	2951.7	Semi standard non polar	33892256
2',7-Dihydroxy-4',5'-dimethoxyisoflavone,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O)=CC=C3C2=O)C=C1OC	3291.7	Semi standard non polar	33892256
2',7-Dihydroxy-4',5'-dimethoxyisoflavone,1TBDMS,isomer #2	COC1=CC(O)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1OC	3304.9	Semi standard non polar	33892256
2',7-Dihydroxy-4',5'-dimethoxyisoflavone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1OC	3417.0	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 - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-0291000000-4ebd2b792188b6292831	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone GC-MS (2 TMS) - 70eV, Positive	splash10-0076-3215900000-2c4bc21aaa5771453fe6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 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',7-Dihydroxy-4',5'-dimethoxyisoflavone 10V, Positive-QTOF	splash10-014i-0029000000-3a06bc83e5b525267776	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 20V, Positive-QTOF	splash10-014i-0396000000-55083e44810354f944a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 40V, Positive-QTOF	splash10-00fr-1790000000-be630ad5d7db8a7f1bf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 10V, Negative-QTOF	splash10-03di-0009000000-c2ffb6043400434d372e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 20V, Negative-QTOF	splash10-03di-0946000000-e7bd62ad05166d8dd838	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 40V, Negative-QTOF	splash10-07g0-1590000000-e418199ddeda67de0539	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 10V, Positive-QTOF	splash10-014i-0009000000-2ba875095a8aafa31ef7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 20V, Positive-QTOF	splash10-014i-0219000000-6c2fcffb053c38d52730	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 40V, Positive-QTOF	splash10-00fr-0981000000-08a8de95416773d14d8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 10V, Negative-QTOF	splash10-03di-0009000000-7c7169b7540bc9455826	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 20V, Negative-QTOF	splash10-03di-0019000000-80cb756e9566aca97bf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4',5'-dimethoxyisoflavone 40V, Negative-QTOF	splash10-00ku-1490000000-eaad10452dcf25c1b4e3	2021-09-22	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

FDB029799

KNApSAcK ID

C00019288

Chemspider ID

4475745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316763

PDB ID

Not Available

ChEBI ID

175022

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 2',7-Dihydroxy-4',5'-dimethoxyisoflavone (HMDB0041644)

MOL for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

3D MOL for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

3D SDF for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

3D-SDF for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

PDB for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

3D PDB for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

SMILES for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

INCHI for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

Structure for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

3D Structure for HMDB0041644 (2',7-Dihydroxy-4',5'-dimethoxyisoflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra