NP-MRD: Showing NP-Card for Daidzein (NP0000025)

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Record Information

Version

1.0

Created at

2006-05-22 15:12:49 UTC

Updated at

2024-04-19 09:52:38 UTC

NP-MRD ID

NP0000025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daidzein

Description

Daidzein is one of several known isoflavones. Isoflavones compounds are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. Up until recently, daidzein was considered to be one of the most important and most studied isoflavones, however more recently attention has shifted to isoflavone metabolites. Equol represents the main active product of daidzein metabolism, produced via specific microflora in the gut. The clinical effectiveness of soy isoflavones may be a function of the ability to biotransform soy isoflavones to the more potent estrogenic metabolite, equol, which may enhance the actions of soy isoflavones, owing to its greater affinity for estrogen receptors, unique antiandrogenic properties, and superior antioxidant activity. However, not all individuals consuming daidzein produce equol. Only approximately one-third to one-half of the population is able to metabolize daidzein to equol. This high variability in equol production is presumably attributable to interindividual differences in the composition of the intestinal microflora, which may play an important role in the mechanisms of action of isoflavones. But, the specific bacterial species in the colon involved in the production of equol are yet to be discovered. (PMID: 18045128 , 17579894 ). Daidzein is a biomarker for the consumption of soy beans and other soy products.

Structure

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


  Mrv1652306242117433D          

 29 31  0  0  0  0            999 V2000
   -0.3521   -1.4479   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.4867   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    0.2634    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.0732   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.1352    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -0.4496    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.7149   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.0392   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.6546   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -0.3360   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.3049    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.5835    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.9169    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    1.2861    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    0.5887    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    0.9260    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.4735   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.8384   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961   -0.1354   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.0651    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -0.4969    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -0.3018   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.8583   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.3094   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.8769    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    2.1116    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927    0.5041    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -1.0172   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -1.6589   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
 10  4  1  0  0  0  0
 19 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END

HMDB0003312
     RDKit          3D
Daidzein
 29 31  0  0  0  0  0  0  0  0999 V2000
    0.2536   -0.0173    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.0359    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.0310   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.0043   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.8437   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.8650   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.0495    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.0692    0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -0.8026    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.8103    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.0519   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.0761   -1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.0815   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.1073   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.1131   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907   -0.1395   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -0.0930    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.0674    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.0615    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.4947   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.5246   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    0.7039    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.4465    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.4801    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0492   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.1232   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    0.7609   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -0.0981    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -0.0512    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 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  2  0
 19  2  1  0
 10  4  1  0
 19 13  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
M  END


  Mrv1652306242117433D          

 29 31  0  0  0  0            999 V2000
   -0.3521   -1.4479   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.4867   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    0.2634    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -0.0732   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.1352    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -0.4496    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -0.7149   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.0392   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.6546   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -0.3360   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.3049    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.5835    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.9169    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    1.2861    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    0.5887    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    0.9260    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.4735   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.8384   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961   -0.1354   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.0651    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -0.4969    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -0.3018   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.8583   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.3094   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.8769    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    2.1116    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3927    0.5041    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -1.0172   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -1.6589   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
 10  4  1  0  0  0  0
 19 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C([H])C(O[H])=C([H])C([H])=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

> <INCHI_KEY>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

> <FORMULA>
C15H10O4

> <MOLECULAR_WEIGHT>
254.241

> <EXACT_MASS>
254.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.749073574949946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.730437711333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96496507357039

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.476840159725478

> <JCHEM_PKA_STRONGEST_BASIC>
-5.336102454110623

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.70200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daidzein

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003312
     RDKit          3D
Daidzein
 29 31  0  0  0  0  0  0  0  0999 V2000
    0.2536   -0.0173    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.0359    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.0310   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.0043   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.8437   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.8650   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.0495    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.0692    0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -0.8026    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.8103    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.0519   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.0761   -1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.0815   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.1073   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.1131   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907   -0.1395   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -0.0930    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.0674    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.0615    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.4947   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.5246   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    0.7039    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.4465    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.4801    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0492   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.1232   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    0.7609   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -0.0981    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -0.0512    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 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  2  0
 19  2  1  0
 10  4  1  0
 19 13  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.352  -1.448  -1.238  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.565  -0.487  -0.472  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.405   0.263   0.141  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.804  -0.073  -0.110  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.712  -0.135   0.916  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.041  -0.450   0.718  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.488  -0.715  -0.559  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.828  -1.039  -0.814  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.582  -0.655  -1.594  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.237  -0.336  -1.391  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.038   1.305   0.968  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.204   1.583   1.174  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.213   0.917   0.627  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.510   1.286   0.905  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.548   0.589   0.333  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.883   0.926   0.585  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.226  -0.474  -0.511  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.929  -0.838  -0.785  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.896  -0.135  -0.210  0.00  0.00           C+0
HETATM   20  H   UNK     0       2.406   0.065   1.930  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.757  -0.497   1.537  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.503  -0.302  -1.019  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.914  -0.858  -2.593  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.594  -0.309  -2.247  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.853   1.877   1.436  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.723   2.112   1.562  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.393   0.504   1.365  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.054  -1.017  -0.957  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.665  -1.659  -1.438  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   22                                                       
CONECT    9    7   10   23                                                  
CONECT   10    9    4   24                                                  
CONECT   11    3   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   27                                                       
CONECT   17   15   18   28                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18    2   13                                                  
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   14                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0003312
HETATM    1  O1  UNL     1       0.254  -0.017   1.847  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.582  -0.036   0.651  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.380  -0.031  -0.338  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.809  -0.004  -0.058  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.672   0.844  -0.753  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.023   0.865  -0.485  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.549   0.049   0.475  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.913   0.069   0.748  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.729  -0.803   1.183  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.379  -0.810   0.901  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.004  -0.052  -1.662  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.284  -0.076  -1.947  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.229  -0.082  -1.023  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.571  -0.107  -1.358  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.564  -0.113  -0.396  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.891  -0.139  -0.806  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.247  -0.093   0.949  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.916  -0.067   1.289  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.914  -0.062   0.320  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.241   1.495  -1.522  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.676   1.525  -1.029  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.302   0.704   1.456  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.173  -1.446   1.947  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.731  -1.480   1.457  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.710  -0.049  -2.488  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.821  -0.123  -2.420  1.00  0.00           H  
HETATM   27  H8  UNL     1       6.338   0.761  -0.949  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.041  -0.098   1.678  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.632  -0.051   2.332  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8    9
CONECT    8   22
CONECT    9   10   10   23
CONECT   10   24
CONECT   11   12   25
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   26
CONECT   15   16   17   17
CONECT   16   27
CONECT   17   18   28
CONECT   18   19   19   29
END

HMDB0003312
     RDKit          3D
Daidzein
 29 31  0  0  0  0  0  0  0  0999 V2000
    0.2536   -0.0173    1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.0359    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.0310   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.0043   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.8437   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.8650   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494    0.0495    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    0.0692    0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288   -0.8026    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.8103    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.0519   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.0761   -1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.0815   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.1073   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.1131   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907   -0.1395   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -0.0930    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.0674    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.0615    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.4947   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.5246   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023    0.7039    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.4465    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.4801    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0492   -2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.1232   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375    0.7609   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -0.0981    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -0.0512    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 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  2  0
 19  2  1  0
 10  4  1  0
 19 13  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
4',7-Dihydroxyisoflavone	ChEBI
7,4'-Dihydroxyisoflavone	ChEBI
7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone	ChEBI
7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Daidzeol	ChEBI
Isoaurostatin	ChEBI
4',7-Dihydroxy-isoflavone	HMDB
Diadzein	HMDB

Chemical Formula

C₁₅H₁₀O₄

Average Mass

254.2410 Da

Monoisotopic Mass

254.05791 Da

IUPAC Name

7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

daidzein

CAS Registry Number

486-66-8

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C([H])C(O[H])=C([H])C([H])=C2C1=O

InChI Identifier

InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

InChI Key

ZQSIJRDFPHDXIC-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-13	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-13	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.133705802 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.133705802 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO, simulated)	V.dorna83			2021-07-19	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Acca sellowiana	KNApSAcK Database	22123792
Albizia julibrissin	LOTUS Database	35616633
Albizia procera	KNApSAcK Database	22123792
Aloe vera	KNApSAcK Database	22123792
Ammopiptanthus mongolicus	LOTUS Database	35616633
Andira inermis	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	KNApSAcK Database	22123792
Astragalus verrucosus	LOTUS Database	35616633
Begonia nantoensis	LOTUS Database	35616633
Brassica oleracea	KNApSAcK Database	22123792
Brassica oleracea var. italica	FooDB	USDA
Bupleurum scorzonerifolium	KNApSAcK Database	22123792
Butea monosperma	LOTUS Database	35616633
Cajanus cajan	KNApSAcK Database	22123792
Cicer arietinum	KNApSAcK Database	22123792
Cicer songaricum	LOTUS Database	35616633
Cladrastis platycarpa	LOTUS Database	35616633
Craspedolobium schochii	LOTUS Database	35616633
Crocus sativus	Plant	KNApSAcK
Crotalaria assamica	KNApSAcK Database	22123792
Crotalaria pallida	KNApSAcK Database	22123792
Cullen corylifolium	Plant	KNApSAcK
Cytisus hirsutus	LOTUS Database	35616633
Dalbergia ecastaphyllum	KNApSAcK Database	22123792
Dalbergia frutescens	LOTUS Database	35616633
Dalbergia odorifera	KNApSAcK Database	22123792
Dalbergia stevensonii	KNApSAcK Database	22123792
Derris oblonga	KNApSAcK Database	22123792
Erycibe expansa	KNApSAcK Database	22123792
Erythrina crista-galli	KNApSAcK Database	22123792
Erythrina indica	KNApSAcK Database	22123792
Erythrina latissima	KNApSAcK Database	22123792
Erythrina orientalis	KNApSAcK Database	22123792
Erythrina variegata	Plant	KNApSAcK
Erythroxylum ulei	KNApSAcK Database	22123792
Euchresta formosana	KNApSAcK Database	22123792
Feijoa sellowiana	Plant	KNApSAcK
Genista corsica	KNApSAcK Database	22123792
Genista sessilifolia	LOTUS Database	35616633
Genista tinctoria	KNApSAcK Database	22123792
Glycine max	KNApSAcK Database	22123792
Glycine tomentella	LOTUS Database	35616633
Glycyrrhiza glabra	KNApSAcK Database	22123792
Glycyrrhiza inflata	KNApSAcK Database	22123792
Glycyrrhiza uralensis	KNApSAcK Database	22123792
Helianthus annuus L.	FooDB	PHENOL EXPLORER
Hericium erinaceus	LOTUS Database	35616633
Leguminosae	-	KNApSAcK
Lens culinaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lespedeza bicolor	KNApSAcK Database	22123792
Lespedeza cyrtobotrya	LOTUS Database	35616633
Maackia amurensis	KNApSAcK Database	22123792
Medicago arabica	KNApSAcK Database	22123792
Medicago radiata	LOTUS Database	35616633
Medicago sativa	KNApSAcK Database	22123792
Medicago truncatula	KNApSAcK Database	22123792
Moringa oleifera	Plant	KNApSAcK
Moringa peregrina	Plant	KNApSAcK
Moringa stenopetala	Plant	KNApSAcK
Olea europaea	FooDB	USDA
Ophiocordyceps sinensis	LOTUS Database	35616633
Ormosia henryi	LOTUS Database	35616633
Oxytropis falcata	LOTUS Database	35616633
Pericopsis angolensis Baker.	KNApSAcK Database	22123792
Pericopsis eleta	KNApSAcK Database	22123792
Pericopsis laxiflora Benth.	KNApSAcK Database	22123792
Pericopsis mooniana	KNApSAcK Database	22123792
Peuraria lobata	-	KNApSAcK
Peuraria lobata var.thomsonii	-	KNApSAcK
Peuraria omeinsis	-	KNApSAcK
Phaseolus coccineus	KNApSAcK Database	22123792
Phaseolus lunatus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phaseolus spp.	KNApSAcK Database	22123792
Phaseolus vulgaris	KNApSAcK Database	22123792
Piptanthus nepalensis	KNApSAcK Database	22123792
Pisum sativum	KNApSAcK Database	22123792
Podocarpus amarus	KNApSAcK Database	22123792
Podocytisus caramanicus	LOTUS Database	35616633
Portulaca oleracea	LOTUS Database	35616633
Prumnopitys amara	LOTUS Database	35616633
Psoralea corylifolia	KNApSAcK Database	22123792
Pterocarpus marsupium	KNApSAcK Database	22123792
Pueraria calycina	KNApSAcK Database	22123792
Pueraria candollei var. mirifica	KNApSAcK Database	22123792
Pueraria edulis	KNApSAcK Database	22123792
Pueraria lobata	KNApSAcK Database	22123792
Pueraria mirifica	KNApSAcK Database	22123792
Pueraria montana	LOTUS Database	35616633
Pueraria peduncularis	KNApSAcK Database	22123792
Pueraria Phaseoloides	KNApSAcK Database	22123792
Pueraria thunbergiana	KNApSAcK Database	22123792
Pueraria tuberosa	KNApSAcK Database	22123792
Punica granatum	KNApSAcK Database	22123792
Retama raetam	KNApSAcK Database	22123792
Sarcolobus globosus	-	KNApSAcK
Solanum tuberosum	FooDB	USDA
Sophora flavescens	KNApSAcK Database	22123792
Sophora japonica	KNApSAcK Database	22123792
Sophora subprostrata	KNApSAcK Database	22123792
Spatholobus suberectus	LOTUS Database	35616633
Spirotropis longifolia	LOTUS Database	35616633
Streptomyces cavourensis	LOTUS Database	35616633
Streptomyces globisporus	LOTUS Database	35616633
Streptomyces olivaceus	LOTUS Database	35616633
Streptomyces padanus	LOTUS Database	35616633
Streptomyces xanthophaeus	LOTUS Database	35616633
Styphnolobium japonicum	Plant	KNApSAcK
Syzygium jambos	LOTUS Database	35616633
Taxus fuana	KNApSAcK Database	22123792
Taxus wallichiana var. yunnanensis	Plant	KNApSAcK
Taxus yunnanensis	KNApSAcK Database	22123792
Thermopsis lupinoides	LOTUS Database	35616633
Trifolium alpestre	LOTUS Database	35616633
Trifolium medium	LOTUS Database	35616633
Trifolium pratense	KNApSAcK Database	22123792
Trifolium repens	KNApSAcK Database	22123792
Trifolium riograndense	Plant	KNApSAcK
Trifolium subterraneum	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Tripterygium wilfordii	KNApSAcK Database	22123792
Triticum	FooDB	USDA
Ulex europaeus	KNApSAcK Database	22123792
Vaccinium macrocarpon	FooDB	USDA
Vicia faba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna angularis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna radiata	KNApSAcK Database	22123792
Vigna unguiculata ssp. unguiculata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vitis vinifera L.	FooDB	USDA
Wisteria brachybotrys	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Homo sapiens (Urine)	KNApSAcK Database	22123792
Streptomyces xanthophaeus MD865-C3	KNApSAcK Database	22123792

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
Benzopyran
1-benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

7-hydroxyisoflavones (CHEBI:28197 )
isoflavones (C10208 )
Isoflavonoids (C10208 )
Isoflavonoids (LMPK12050038 )
an isoflavone (DAIDZEIN )
a 4'-hydroxyisoflavone (DAIDZEIN )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	323 °C	Not Available
Boiling Point	512.00 to 513.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	568.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.632 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	0.085 g/L	ALOGPS
logP	3.3	ALOGPS
logP	2.73	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.48	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.7 m³·mol⁻¹	ChemAxon
Polarizability	25.75 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

External Links

HMDB ID

HMDB0003312

DrugBank ID

DB13182

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Daidzein

METLIN ID

Not Available

PubChem Compound

5281708

PDB ID

Not Available

ChEBI ID

28197

Good Scents ID

rw1504461

References

General References

Jackman KA, Woodman OL, Sobey CG: Isoflavones, equol and cardiovascular disease: pharmacological and therapeutic insights. Curr Med Chem. 2007;14(26):2824-30. [PubMed:18045128 ]
Yuan JP, Wang JH, Liu X: Metabolism of dietary soy isoflavones to equol by human intestinal microflora--implications for health. Mol Nutr Food Res. 2007 Jul;51(7):765-81. [PubMed:17579894 ]
Antignac JP, Cariou R, Le Bizec B, Cravedi JP, Andre F: Identification of phytoestrogens in bovine milk using liquid chromatography/electrospray tandem mass spectrometry. Rapid Commun Mass Spectrom. 2003;17(12):1256-1264. doi: 10.1002/rcm.1052. [PubMed:12811748 ]
Steinshamn H, Purup S, Thuen E, Hansen-Moller J: Effects of clover-grass silages and concentrate supplementation on the content of phytoestrogens in dairy cow milk. J Dairy Sci. 2008 Jul;91(7):2715-25. doi: 10.3168/jds.2007-0857. [PubMed:18565930 ]
Nielsen TS, Norgaard JV, Purup S, Frette XC, Bonefeld-Jorgensen EC: Estrogenic activity of bovine milk high or low in equol using immature mouse uterotrophic responses and an estrogen receptor transactivation assay. Cancer Epidemiol. 2009 Jul;33(1):61-8. doi: 10.1016/j.canep.2009.04.003. Epub 2009 May 31. [PubMed:19679050 ]

Showing NP-Card for Daidzein (NP0000025)

MOL for NP0000025 (Daidzein)

3D MOL for NP0000025 (Daidzein)

3D SDF for NP0000025 (Daidzein)

3D-SDF for NP0000025 (Daidzein)

PDB for NP0000025 (Daidzein)

3D PDB for NP0000025 (Daidzein)

SMILES for NP0000025 (Daidzein)

INCHI for NP0000025 (Daidzein)

Structure for NP0000025 (Daidzein)

3D Structure for NP0000025 (Daidzein)