NP-MRD: Showing NP-Card for Daidzein-4'-glucoside (NP0140160)

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Record Information

Version

2.0

Created at

2022-06-29 20:48:46 UTC

Updated at

2022-06-29 20:48:46 UTC

NP-MRD ID

NP0140160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daidzein-4'-glucoside

Description

Daidzein 4'-o-glucoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Thus, daidzein 4'-O-glucoside is considered to be a flavonoid. Daidzein-4'-glucoside is found in Oxytropis falcata and Pueraria montana. Based on a literature review very few articles have been published on Daidzein 4'-o-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652306292222482D          

 30 33  0  0  1  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9217   -0.0212    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -0.1613    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    0.0036   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.3393    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    1.3020    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    1.5883    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    0.9191    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    1.2163    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    0.6734    0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.8651    0.2831   -0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7962   -0.4427   -1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -0.6650    0.6652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0462   -1.2927    1.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    0.1694    1.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4690   -0.5592    2.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.0494   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.3399   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1576   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -0.4616   -1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -0.6237   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887   -0.9433   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -1.1232   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800   -1.4471   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316   -0.9769    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301   -0.6567    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -0.4807    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    1.8434    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    2.3558    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.1202   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    0.0519   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    2.5626   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434    1.9587   -2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.0708   -3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302    1.0722    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1172   -1.1982   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -1.3828    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181   -2.1173    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160    1.0298    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.2128    3.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.6173   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -1.1263   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -0.0312   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718   -1.0621   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745   -2.4109   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772   -1.1115    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177   -0.5314    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4 21  1  0
 21 20  2  0
  4  3  1  0
  3 22  2  0
 22 23  1  0
 23 24  1  0
 24 30  2  0
 30 29  1  0
 29 28  2  0
 28 26  1  0
 26 27  1  0
 26 25  2  0
 30  2  1  0
  2  1  2  0
  9 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 11  1  0
 20  7  1  0
  2  3  1  0
 25 24  1  0
 13 37  1  0
 12 35  1  0
 12 36  1  0
 11 34  1  6
  9 33  1  6
  6 32  1  0
  5 31  1  0
 21 45  1  0
 20 44  1  0
 22 46  1  0
 29 50  1  0
 28 49  1  0
 27 48  1  0
 25 47  1  0
 18 42  1  1
 19 43  1  0
 16 40  1  6
 17 41  1  0
 14 38  1  1
 15 39  1  0
M  END

  Mrv1652306292222482D          

 30 33  0  0  1  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 22 29  1  1  0  0  0
 21 30  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=C(C=CC(O)=C3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-4-1-10(2-5-12)14-9-28-15-7-11(23)3-6-13(15)17(14)24/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
FIENOOOOPYEDMI-QNDFHXLGSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₉

Average Mass

416.3820 Da

Monoisotopic Mass

416.11073 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=C(C=CC(O)=C3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-4-1-10(2-5-12)14-9-28-15-7-11(23)3-6-13(15)17(14)24/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

InChI Key

FIENOOOOPYEDMI-QNDFHXLGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oxytropis falcata	LOTUS Database	35616633
Pueraria montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-4p-o-glycoside
Hydroxyisoflavonoid
Isoflavone
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Fatty acyl
Heteroaromatic compound
Secondary alcohol
Oxacycle
Acetal
Polyol
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010079

Chemspider ID

25030842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49862229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Daidzein-4'-glucoside (NP0140160)

MOL for NP0140160 (Daidzein-4'-glucoside)

3D MOL for NP0140160 (Daidzein-4'-glucoside)

3D SDF for NP0140160 (Daidzein-4'-glucoside)

3D-SDF for NP0140160 (Daidzein-4'-glucoside)

PDB for NP0140160 (Daidzein-4'-glucoside)

3D PDB for NP0140160 (Daidzein-4'-glucoside)

SMILES for NP0140160 (Daidzein-4'-glucoside)

INCHI for NP0140160 (Daidzein-4'-glucoside)

Structure for NP0140160 (Daidzein-4'-glucoside)

3D Structure for NP0140160 (Daidzein-4'-glucoside)