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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:51:56 UTC

Update Date

2021-09-26 23:12:03 UTC

HMDB ID

HMDB0256416

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Idronoxil

Description

Idronoxil belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Based on a literature review very few articles have been published on Idronoxil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Idronoxil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Idronoxil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256416
     RDKit          3D
Idronoxil
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.9782   -0.4099   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -0.3468   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.3190    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.2818    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.2710    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -0.2629    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.6827   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.6846   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    1.6524   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    1.6353   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.6096    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    0.5307    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -0.3740    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.3468    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.3425    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.3898    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.6980   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.6590   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    0.0592    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -2.1200    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.0908    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.5159   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    2.4636   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    2.4245   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -0.2044    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -1.1977    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -2.3204    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -1.2771    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    1.5211   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.4182   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16  6  1  0
 14  8  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END


  Mrv0541 02231218012D          

 18 20  0  0  0  0            999 V2000
    5.6654    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256416

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2

> <INCHI_KEY>
ZZUBHVMHNVYXRR-UHFFFAOYSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.254

> <EXACT_MASS>
240.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.756737617232453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2H-chromen-7-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.0854854593333334

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.744704936634179

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129510041711825

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8914805968695

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
69.73320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoxodiol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256416
     RDKit          3D
Idronoxil
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.9782   -0.4099   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -0.3468   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.3190    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.2818    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.2710    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -0.2629    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.6827   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.6846   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    1.6524   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    1.6353   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.6096    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    0.5307    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -0.3740    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.3468    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.3425    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.3898    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.6980   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.6590   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    0.0592    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -2.1200    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.0908    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.5159   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    2.4636   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    2.4245   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -0.2044    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -1.1977    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -2.3204    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -1.2771    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    1.5211   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.4182   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16  6  1  0
 14  8  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      10.575   2.668   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      16.012   2.706   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907  -2.722   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.241   0.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.241   1.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.909   0.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.575  -0.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.909   1.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.908  -0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.286  -0.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.286   2.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574   0.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.908  -1.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.681   1.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.681   0.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.241  -0.412   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.241  -1.952   0.000  0.00  0.00           C+0
CONECT    1    5    8                                                       
CONECT    2   14                                                            
CONECT    3   18                                                            
CONECT    4    5    7    9                                                  
CONECT    5    1    4                                                       
CONECT    6    7    8   10                                                  
CONECT    7    4    6                                                       
CONECT    8    1    6   11                                                  
CONECT    9    4   12   13                                                  
CONECT   10    6   15                                                       
CONECT   11    8   14                                                       
CONECT   12    9   16                                                       
CONECT   13    9   17                                                       
CONECT   14    2   11   15                                                  
CONECT   15   10   14                                                       
CONECT   16   12   18                                                       
CONECT   17   13   18                                                       
CONECT   18    3   16   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0256416
HETATM    1  O1  UNL     1       5.978  -0.410  -0.297  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.590  -0.347  -0.177  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.912  -1.319   0.526  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.540  -1.282   0.661  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.795  -0.271   0.097  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.352  -0.263   0.259  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.410   0.683  -0.261  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.863   0.685  -0.095  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.678   1.652  -0.623  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.060   1.635  -0.452  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.603   0.610   0.270  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.980   0.531   0.480  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.797  -0.374   0.810  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.417  -0.347   0.633  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.627  -1.342   1.182  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.239  -1.390   1.051  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.448   0.698  -0.601  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.843   0.659  -0.738  1.00  0.00           C  
HETATM   19  H1  UNL     1       6.507   0.059   0.426  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.497  -2.120   0.974  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.093  -2.091   1.233  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.002   1.516  -0.845  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.237   2.464  -1.195  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.663   2.425  -0.890  1.00  0.00           H  
HETATM   25  H7  UNL     1      -6.400  -0.204   1.001  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.203  -1.198   1.386  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.122  -2.320   0.561  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.191  -1.277   2.079  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.933   1.521  -1.071  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.373   1.418  -1.287  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3    3   18
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   17
CONECT    6    7    7   16
CONECT    7    8   22
CONECT    8    9    9   14
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   13
CONECT   12   25
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   16
CONECT   16   27   28
CONECT   17   18   18   29
CONECT   18   30
END

HMDB0256416
     RDKit          3D
Idronoxil
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.9782   -0.4099   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -0.3468   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.3190    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.2818    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.2710    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -0.2629    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.6827   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.6846   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    1.6524   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    1.6353   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    0.6096    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    0.5307    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -0.3740    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.3468    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.3425    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.3898    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.6980   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    0.6590   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    0.0592    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -2.1200    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.0908    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.5159   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    2.4636   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    2.4245   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -0.2044    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -1.1977    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -2.3204    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -1.2771    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    1.5211   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.4182   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16  6  1  0
 14  8  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-3-hydroxyphenyl-1H-benzopyran	MeSH

Chemical Formula

C₁₅H₁₂O₃

Average Molecular Weight

240.254

Monoisotopic Molecular Weight

240.07864425

IUPAC Name

3-(4-hydroxyphenyl)-2H-chromen-7-ol

Traditional Name

phenoxodiol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2

InChI Identifier

InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2

InChI Key

ZZUBHVMHNVYXRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Hydroxyisoflavonoids

Direct Parent

Hydroxyisoflavonoids

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflav-3-ene skeleton
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.82	ALOGPS
logP	3.09	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.73 m³·mol⁻¹	ChemAxon
Polarizability	25.76 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
DeepCCS	[M+H]+	157.666	30932474
DeepCCS	[M-H]-	155.308	30932474
DeepCCS	[M-2H]-	188.248	30932474
DeepCCS	[M+Na]+	163.759	30932474
AllCCS	[M+H]+	155.2	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	156.8	32859911
AllCCS	[M+HCOO]-	156.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idronoxil	OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2	3473.9	Standard polar	33892256
Idronoxil	OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2	2493.1	Standard non polar	33892256
Idronoxil	OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2	2740.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-0290000000-33f9b71a5a5186eadb99	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idronoxil GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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 - Idronoxil 10V, Positive-QTOF	splash10-0006-0090000000-d50994934f279f1858c3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idronoxil 20V, Positive-QTOF	splash10-00dl-0950000000-837a61694751b8c544df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idronoxil 40V, Positive-QTOF	splash10-00fr-7920000000-54ddfdf0502f4afbb7e2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idronoxil 10V, Negative-QTOF	splash10-000i-0090000000-cc40f08c0ec00a50d69a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idronoxil 20V, Negative-QTOF	splash10-000i-0190000000-bd5ad6d7018eee1d68c0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idronoxil 40V, Negative-QTOF	splash10-0a4i-2590000000-70fdccd787c8f8359a8c	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04915

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018937

Chemspider ID

189918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Idronoxil (HMDB0256416)

MOL for HMDB0256416 (Idronoxil)

3D MOL for HMDB0256416 (Idronoxil)

3D SDF for HMDB0256416 (Idronoxil)

3D-SDF for HMDB0256416 (Idronoxil)

PDB for HMDB0256416 (Idronoxil)

3D PDB for HMDB0256416 (Idronoxil)

SMILES for HMDB0256416 (Idronoxil)

INCHI for HMDB0256416 (Idronoxil)

Structure for HMDB0256416 (Idronoxil)

3D Structure for HMDB0256416 (Idronoxil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra