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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:36:33 UTC

Update Date

2022-03-07 02:57:08 UTC

HMDB ID

HMDB0041690

Secondary Accession Numbers

HMDB41690

Metabolite Identification

Common Name

5,7-Dihydroxy-8,4'-dimethoxyisoflavone

Description

5,7-Dihydroxy-8,4'-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 5,7-Dihydroxy-8,4'-dimethoxyisoflavone.

Structure

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

HMDB0041690
     RDKit          3D
5,7-Dihydroxy-8,4'-dimethoxyisoflavone
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.7435   -0.0030    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -0.9665   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -0.7393    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    0.4720    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    0.6500    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -0.3019    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.0144    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.0325    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    0.2942    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.5241    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.7976    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    0.8163    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -0.3483    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.0434   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    1.3154   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    1.0118   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.7422   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.7292   -3.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.4931   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.2209   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.1866   -2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.5106   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -2.5130   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -1.7258   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    0.0198    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    1.0284   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -0.2304   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.2830    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.5968    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -0.1561    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -0.1502    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -1.1762    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -0.6396    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    1.4944   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    1.2027   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.5921   -3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.3830   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -2.6884   -0.7459 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 22 24  2  0
 24  3  1  0
 20  7  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  0
M  END


  Mrv0541 02271201332D          

 24 26  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
   -1.7843   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    2.9865    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
 17 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041690

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3

> <INCHI_KEY>
NMTDSSMVJNLVNU-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.435830564063416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.761529858333333

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.566694600583292

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.110621248395931

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5314517712717

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
84.60930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041690
     RDKit          3D
5,7-Dihydroxy-8,4'-dimethoxyisoflavone
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.7435   -0.0030    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -0.9665   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -0.7393    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    0.4720    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    0.6500    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -0.3019    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.0144    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.0325    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    0.2942    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.5241    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.7976    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    0.8163    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -0.3483    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.0434   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    1.3154   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    1.0118   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.7422   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.7292   -3.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.4931   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.2209   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.1866   -2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.5106   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -2.5130   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -1.7258   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    0.0198    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    1.0284   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -0.2304   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.2830    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.5968    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -0.1561    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -0.1502    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -1.1762    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -0.6396    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    1.4944   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    1.2027   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.5921   -3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.3830   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -2.6884   -0.7459 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 22 24  2  0
 24  3  1  0
 20  7  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  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      -3.331  -1.356   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.331   4.804   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.664   5.575   0.000  0.00  0.00           C+0
CONECT    1    2   19   23                                                  
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                                                       
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   22                                                  
CONECT   18   17   19                                                       
CONECT   19    1   18   20                                                  
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    1   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0041690
HETATM    1  C1  UNL     1       6.744  -0.003   0.324  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.787  -0.966  -0.058  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.422  -0.739   0.011  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.966   0.472   0.471  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.610   0.650   0.522  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.681  -0.302   0.143  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.260  -0.014   0.234  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.412   0.032   1.432  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.699   0.294   1.484  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.412   0.524   0.412  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.786   0.798   0.560  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.339   0.816   1.812  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.891  -0.348   2.397  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.562   1.043  -0.542  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.929   1.315  -0.395  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.954   1.012  -1.764  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.584   0.742  -1.950  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.055   0.729  -3.193  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.803   0.493  -0.824  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.452   0.221  -0.913  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.135   0.187  -2.050  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.161  -1.511  -0.316  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.266  -2.513  -0.713  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.543  -1.726  -0.380  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.908   0.020   1.431  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.470   1.028  -0.019  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.720  -0.230  -0.167  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.605   1.283   0.792  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.224   1.597   0.881  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.160  -0.156   2.342  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.914  -0.150   2.801  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.900  -1.176   1.664  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.256  -0.640   3.252  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.472   1.494  -1.251  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.550   1.203  -2.647  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.227   0.592  -3.634  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.661  -3.383  -1.041  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.876  -2.688  -0.746  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   22
CONECT    7    8    8   20
CONECT    8    9   30
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   14
CONECT   12   13
CONECT   13   31   32   33
CONECT   14   15   16   16
CONECT   15   34
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20
CONECT   20   21   21
CONECT   22   23   24   24
CONECT   23   37
CONECT   24   38
END

HMDB0041690
     RDKit          3D
5,7-Dihydroxy-8,4'-dimethoxyisoflavone
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.7435   -0.0030    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -0.9665   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -0.7393    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    0.4720    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    0.6500    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -0.3019    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -0.0144    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.0325    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    0.2942    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    0.5241    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.7976    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    0.8163    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -0.3483    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    1.0434   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    1.3154   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    1.0118   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.7422   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.7292   -3.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.4931   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.2209   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.1866   -2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.5106   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -2.5130   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -1.7258   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    0.0198    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705    1.0284   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -0.2304   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.2830    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.5968    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -0.1561    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -0.1502    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -1.1762    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -0.6396    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    1.4944   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504    1.2027   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.5921   -3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.3830   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -2.6884   -0.7459 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 22 24  2  0
 24  3  1  0
 20  7  1  0
 19 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxy-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2OC)C1=O

InChI Identifier

InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7,18-20H,1-2H3

InChI Key

NMTDSSMVJNLVNU-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041690)

Cellular substructure

Membrane (HMDB: HMDB0041690)

Source

Exogenous

Food

Food (HMDB: HMDB0041690)

Endogenous

Plant

Plant (HMDB: HMDB0041690)

Not Available

Nutrient (HMDB: HMDB0041690)

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	0.069 g/L	ALOGPS
logP	3	ALOGPS
logP	2.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.61 m³·mol⁻¹	ChemAxon
Polarizability	32.44 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]+	175.901	31661259
DarkChem	[M-H]-	178.187	31661259
DeepCCS	[M+H]+	177.764	30932474
DeepCCS	[M-H]-	175.406	30932474
DeepCCS	[M-2H]-	209.617	30932474
DeepCCS	[M+Na]+	185.017	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-8,4'-dimethoxyisoflavone	COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2OC)C1=O	4872.8	Standard polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone	COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2OC)C1=O	3013.3	Standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone	COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2OC)C1=O	3048.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,1TMS,isomer #1	COC1=CC=C(C2=COC3=C(OC)C(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	3142.7	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,1TMS,isomer #2	COC1=CC=C(C2=COC3=C(OC)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	3155.6	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,1TMS,isomer #3	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)=C1	3129.9	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,2TMS,isomer #1	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	3027.1	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,2TMS,isomer #2	COC1=CC=C(C2=COC3=C(OC)C(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	3049.6	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,2TMS,isomer #3	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	3030.0	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,3TMS,isomer #1	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	2972.6	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=C(OC)C(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3370.1	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=C(OC)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	3394.8	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)=C1	3398.0	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3503.6	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=C(OC)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3503.6	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	3542.5	Semi standard non polar	33892256
5,7-Dihydroxy-8,4'-dimethoxyisoflavone,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=C(OC)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3614.3	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 - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0239000000-c936840897b64d6620f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone GC-MS (3 TMS) - 70eV, Positive	splash10-0089-2161590000-43ae29bc637002ad9421	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-8,4'-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 - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 10V, Positive-QTOF	splash10-001i-0019000000-be91563dff295d21235b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 20V, Positive-QTOF	splash10-001i-0339000000-38b4fa02a9e56c21dd37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 40V, Positive-QTOF	splash10-02tc-1951000000-8cab5a82c3936d7d7923	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 10V, Negative-QTOF	splash10-004i-0009000000-70914215b8b5649d4a00	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 20V, Negative-QTOF	splash10-056r-0569000000-299dd2ff38e611d93ec0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 40V, Negative-QTOF	splash10-06xx-7980000000-d4c4155b62d6c8970c90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 10V, Positive-QTOF	splash10-001i-0009000000-931b28fcfeb1b8f804fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 20V, Positive-QTOF	splash10-001i-0019000000-c1c44319df1b4620d4a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 40V, Positive-QTOF	splash10-000b-0492000000-c9cfb79019c5042ed7cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 10V, Negative-QTOF	splash10-004i-0009000000-8e9d1a384717180cd0e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 20V, Negative-QTOF	splash10-004i-0039000000-df2baabe1ef25ff5cc61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-8,4'-dimethoxyisoflavone 40V, Negative-QTOF	splash10-066v-2090000000-d929574bc9e9edf851a4	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

FDB029852

KNApSAcK ID

C00019307

Chemspider ID

30777598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753182

PDB ID

Not Available

ChEBI ID

174462

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 5,7-Dihydroxy-8,4'-dimethoxyisoflavone (HMDB0041690)

MOL for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

3D MOL for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

3D SDF for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

3D-SDF for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

PDB for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

3D PDB for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

SMILES for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

INCHI for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

Structure for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

3D Structure for HMDB0041690 (5,7-Dihydroxy-8,4'-dimethoxyisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra