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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:34 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029307

Secondary Accession Numbers

HMDB29307

Metabolite Identification

Common Name

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

Description

4',7-Dihydroxy-2',5-dimethoxyisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 4',7-Dihydroxy-2',5-dimethoxyisoflavone.

Structure

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

HMDB0029307
     RDKit          3D
4',7-Dihydroxy-2',5-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.6682    1.2990    2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.0377    1.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    0.2791    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -0.2537    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.0130   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -1.5424   -1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.2424   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.7165   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.0497   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.5832   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    1.9009    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    2.3650    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    1.5853    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    2.1092    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.2813    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    1.7050    0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.0819    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -0.6022    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.9325   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.8649   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.2516    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2495   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.4627   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    1.4954    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    2.1335    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.4236    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -0.0786    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -0.9891   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -1.8296   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.9122   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.5699    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    3.1673    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    1.6523    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.7181    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472   -2.4310   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -3.7373   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -3.2313    0.6893 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 22 10  1  0
 21 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
M  END


  Mrv0541 02241210162D          

 23 25  0  0  0  0            999 V2000
   -1.7854   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  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 18  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
  6 22  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
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029307

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1

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

> <INCHI_KEY>
YUJPVHPOLZJUES-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.187093004322975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.41509518

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.02173434025109

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.537544977877245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.51275328131414

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
82.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029307
     RDKit          3D
4',7-Dihydroxy-2',5-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.6682    1.2990    2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.0377    1.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    0.2791    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -0.2537    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.0130   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -1.5424   -1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.2424   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.7165   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.0497   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.5832   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    1.9009    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    2.3650    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    1.5853    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    2.1092    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.2813    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    1.7050    0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.0819    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -0.6022    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.9325   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.8649   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.2516    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2495   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.4627   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    1.4954    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    2.1335    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.4236    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -0.0786    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -0.9891   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -1.8296   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.9122   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.5699    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    3.1673    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    1.6523    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.7181    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472   -2.4310   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -3.7373   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -3.2313    0.6893 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 22 10  1  0
 21 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  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      -3.333  -2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666   0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.666   1.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.335  -1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.668   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.668   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.335   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.001   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.666  -1.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.666  -2.695   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.002   2.695   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.333   1.925   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.333   0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.668  -1.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.001  -2.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.668   2.695   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4                                                            
CONECT    6    7   22                                                       
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                                                            
CONECT   17   18   23                                                       
CONECT   18    3   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20    1   19   21                                                  
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0029307
HETATM    1  C1  UNL     1      -3.668   1.299   2.494  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.621   1.038   1.587  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.873   0.279   0.461  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.085  -0.254   0.134  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.334  -1.013  -0.993  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.583  -1.542  -1.295  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.270  -1.242  -1.847  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.035  -0.716  -1.543  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.789   0.050  -0.402  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.471   0.583  -0.132  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.262   1.901   0.175  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.969   2.365   0.415  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.018   1.585   0.366  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.270   2.109   0.625  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.364   1.281   0.578  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.660   1.705   0.820  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.221  -0.082   0.269  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.980  -0.602   0.011  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.778  -1.933  -0.297  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.819  -2.865  -0.367  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.892   0.252   0.064  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.619  -0.250  -0.187  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.443  -1.463  -0.468  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.225   1.495   3.502  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.316   2.134   2.141  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.346   0.424   2.655  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.925  -0.079   0.798  1.00  0.00           H  
HETATM   28  H5  UNL     1      -6.218  -0.989  -1.851  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.390  -1.830  -2.754  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.207  -0.912  -2.235  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.098   2.570   0.224  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.399   3.167   0.867  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.989   1.652   1.798  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.091  -0.718   0.240  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.747  -2.431  -0.780  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.476  -3.737  -0.956  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.983  -3.231   0.689  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   27
CONECT    5    6    7    7
CONECT    6   28
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10
CONECT   10   11   11   22
CONECT   11   12   31
CONECT   12   13
CONECT   13   14   14   21
CONECT   14   15   32
CONECT   15   16   17   17
CONECT   16   33
CONECT   17   18   34
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   35   36   37
CONECT   21   22
CONECT   22   23   23
END

HMDB0029307
     RDKit          3D
4',7-Dihydroxy-2',5-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.6682    1.2990    2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    1.0377    1.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    0.2791    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -0.2537    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.0130   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -1.5424   -1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.2424   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.7165   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.0497   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.5832   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    1.9009    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    2.3650    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    1.5853    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    2.1092    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.2813    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    1.7050    0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -0.0819    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -0.6022    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.9325   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -2.8649   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.2516    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.2495   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.4627   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    1.4954    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    2.1335    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.4236    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -0.0786    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -0.9891   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -1.8296   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.9122   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.5699    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    3.1673    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    1.6523    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.7181    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472   -2.4310   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -3.7373   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -3.2313    0.6893 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 22 10  1  0
 21 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
 20 36  1  0
 20 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-(4-hydroxy-2-methoxyphenyl)-5-methoxy-4H-chromen-4-one

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1

InChI Identifier

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

InChI Key

YUJPVHPOLZJUES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Oxacycle
Organoheterocyclic compound
Ether
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: HMDB0029307)

Cellular substructure

Membrane (HMDB: HMDB0029307)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029307)

Source

Endogenous

Endogenous (HMDB: HMDB0029307)

Plant

Plant (HMDB: HMDB0029307)
Fabaceae (HMDB: HMDB0029307)

Exogenous

Food

Food (HMDB: HMDB0029307)

Pulse

Pulses (FooDB: FOOD00867)

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
Water Solubility	0.043 g/L	ALOGPS
logP	3.2	ALOGPS
logP	2.42	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.54	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	31.19 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]+	172.761	31661259
DarkChem	[M-H]-	173.147	31661259
DeepCCS	[M+H]+	176.734	30932474
DeepCCS	[M-H]-	174.376	30932474
DeepCCS	[M-2H]-	208.532	30932474
DeepCCS	[M+Na]+	183.76	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	173.8	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	172.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',7-Dihydroxy-2',5-dimethoxyisoflavone	COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1	4564.7	Standard polar	33892256
4',7-Dihydroxy-2',5-dimethoxyisoflavone	COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1	2888.1	Standard non polar	33892256
4',7-Dihydroxy-2',5-dimethoxyisoflavone	COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1	3215.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',7-Dihydroxy-2',5-dimethoxyisoflavone,1TMS,isomer #1	COC1=CC(O)=CC=C1C1=COC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	3011.8	Semi standard non polar	33892256
4',7-Dihydroxy-2',5-dimethoxyisoflavone,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC=C1C1=COC2=CC(O)=CC(OC)=C2C1=O	3043.2	Semi standard non polar	33892256
4',7-Dihydroxy-2',5-dimethoxyisoflavone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC=C1C1=COC2=CC(O[Si](C)(C)C)=CC(OC)=C2C1=O	2943.9	Semi standard non polar	33892256
4',7-Dihydroxy-2',5-dimethoxyisoflavone,1TBDMS,isomer #1	COC1=CC(O)=CC=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	3270.6	Semi standard non polar	33892256
4',7-Dihydroxy-2',5-dimethoxyisoflavone,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C1=COC2=CC(O)=CC(OC)=C2C1=O	3274.5	Semi standard non polar	33892256
4',7-Dihydroxy-2',5-dimethoxyisoflavone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1C1=COC2=CC(O[Si](C)(C)C(C)(C)C)=CC(OC)=C2C1=O	3401.4	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 - 4',7-Dihydroxy-2',5-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-0390000000-89cf40297f3101acbd5a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone GC-MS (2 TMS) - 70eV, Positive	splash10-006x-2045900000-66147b011326d6a663c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',7-Dihydroxy-2',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 - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 10V, Positive-QTOF	splash10-014i-0009000000-14d6a0c3c0af66cb9a4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 20V, Positive-QTOF	splash10-014i-0029000000-0207aaa64f5454fa39f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 40V, Positive-QTOF	splash10-0gca-1590000000-0a4adcd37a6dadaa2ce9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 10V, Negative-QTOF	splash10-03di-0009000000-b02cdd0f2e8d4b521761	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 20V, Negative-QTOF	splash10-03di-0029000000-7f7e775372b164dcfdd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 40V, Negative-QTOF	splash10-00mk-4690000000-5fb036ec19c001b959c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',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 - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 20V, Positive-QTOF	splash10-014i-0029000000-620cccaeabb7266f4dfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 40V, Positive-QTOF	splash10-003r-0390000000-a343885a7e59f919c1a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',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 - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 20V, Negative-QTOF	splash10-03di-0029000000-39a645e3d20ce7d68fa3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2',5-dimethoxyisoflavone 40V, Negative-QTOF	splash10-0zi0-0290000000-8c82983c8de31dd2fec5	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

FDB000363

KNApSAcK ID

Not Available

Chemspider ID

30776770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750846

PDB ID

Not Available

ChEBI ID

175009

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4',7-Dihydroxy-2',5-dimethoxyisoflavone (HMDB0029307)

MOL for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

3D MOL for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

3D SDF for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

3D-SDF for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

PDB for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

3D PDB for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

SMILES for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

INCHI for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

Structure for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

3D Structure for HMDB0029307 (4',7-Dihydroxy-2',5-dimethoxyisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra