MiMeDB: Showing metabocard for Daidzein-4',7-di-(2-deoxy-Î±-L-fucopyranoside) (MMDBc0026311)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:58:25 UTC

Update Date

2022-08-31 06:51:54 UTC

Metabolite ID

MMDBc0026311

Metabolite Identification

Common Name

Daidzein-4',7-di-(2-deoxy-Î±-L-fucopyranoside)

Description

Daidzein-4',7-di-(2-deoxy-alpha-L-fucopyranoside) 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. Based on a literature review very few articles have been published on Daidzein-4',7-di-(2-deoxy-alpha-L-fucopyranoside).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117582D          

 45 49  0  0  1  0            999 V2000
    5.0013    6.1875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    7.1447    4.9500    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  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
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   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
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  1  0  0  0
 14  2  1  1  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 20 28  1  1  0  0  0
 21 29  1  1  0  0  0
 25 30  1  6  0  0  0
 26 31  1  6  0  0  0
 32 27  2  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 14  1  0  0  0  0
 35 24  1  0  0  0  0
 36 16  1  0  0  0  0
 23 36  1  6  0  0  0
 37 17  1  0  0  0  0
 24 37  1  6  0  0  0
 13 38  1  6  0  0  0
 14 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 23 42  1  1  0  0  0
 24 43  1  1  0  0  0
 25 44  1  6  0  0  0
 26 45  1  6  0  0  0
M  END


  Mrv1652305152117582D          

 45 49  0  0  1  0            999 V2000
    5.0013    6.1875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    7.1447    4.9500    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  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
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   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
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  1  0  0  0
 14  2  1  1  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 20 28  1  1  0  0  0
 21 29  1  1  0  0  0
 25 30  1  6  0  0  0
 26 31  1  6  0  0  0
 32 27  2  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 14  1  0  0  0  0
 35 24  1  0  0  0  0
 36 16  1  0  0  0  0
 23 36  1  6  0  0  0
 37 17  1  0  0  0  0
 24 37  1  6  0  0  0
 13 38  1  6  0  0  0
 14 39  1  6  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 23 42  1  1  0  0  0
 24 43  1  1  0  0  0
 25 44  1  6  0  0  0
 26 45  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0026311

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(C)O1)OC1=CC=C(C=C1)C1=COC2=C(C=CC(O[C@@]3([H])C[C@]([H])(O)[C@]([H])(O)[C@]([H])(C)O3)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O10/c1-13-25(30)20(28)10-23(34-13)36-16-5-3-15(4-6-16)19-12-33-22-9-17(7-8-18(22)27(19)32)37-24-11-21(29)26(31)14(2)35-24/h3-9,12-14,20-21,23-26,28-31H,10-11H2,1-2H3/t13-,14-,20-,21-,23-,24-,25+,26+/m0/s1

> <INCHI_KEY>
KXPDEBNQSATJND-JGWMPSIWSA-N

> <FORMULA>
C27H30O10

> <MOLECULAR_WEIGHT>
514.527

> <EXACT_MASS>
514.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4477106467617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.089397584

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.43587424904506

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85002503315506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2528864045244017

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
127.88200000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   9.240   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.003  10.010   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5   15                                                       
CONECT    4    6   15                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9   17   22                                                       
CONECT   10   20   23                                                       
CONECT   11   21   24                                                       
CONECT   12   19   33                                                       
CONECT   13    1   25   34   38                                             
CONECT   14    2   26   35   39                                             
CONECT   15    3    4   19                                                  
CONECT   16    5    6   36                                                  
CONECT   17    7    9   37                                                  
CONECT   18    8   22   27                                                  
CONECT   19   12   15   27                                                  
CONECT   20   10   25   28   40                                             
CONECT   21   11   26   29   41                                             
CONECT   22    9   18   33                                                  
CONECT   23   10   34   36   42                                             
CONECT   24   11   35   37   43                                             
CONECT   25   13   20   30   44                                             
CONECT   26   14   21   31   45                                             
CONECT   27   18   19   32                                                  
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   12   22                                                       
CONECT   34   13   23                                                       
CONECT   35   14   24                                                       
CONECT   36   16   23                                                       
CONECT   37   17   24                                                       
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

Synonyms

Value	Source
Daidzein-4',7-di-(2-deoxy-a-L-fucopyranoside)	Generator
Daidzein-4',7-di-(2-deoxy-α-L-fucopyranoside)	Generator

Molecular Formula

C₂₇H₃₀O₁₀

Average Mass

514.527

Monoisotopic Mass

514.183897166

IUPAC Name

7-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

7-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-(4-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(C)O1)OC1=CC=C(C=C1)C1=COC2=C(C=CC(O[C@@]3([H])C[C@]([H])(O)[C@]([H])(O)[C@]([H])(C)O3)=C2)C1=O

InChI Identifier

InChI=1S/C27H30O10/c1-13-25(30)20(28)10-23(34-13)36-16-5-3-15(4-6-16)19-12-33-22-9-17(7-8-18(22)27(19)32)37-24-11-21(29)26(31)14(2)35-24/h3-9,12-14,20-21,23-26,28-31H,10-11H2,1-2H3/t13-,14-,20-,21-,23-,24-,25+,26+/m0/s1

InChI Key

KXPDEBNQSATJND-JGWMPSIWSA-N

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-4p-o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.53	ALOGPS
logP	2.09	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.88 m³·mol⁻¹	ChemAxon
Polarizability	53.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	2		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682927

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Daidzein-4',7-di-(2-deoxy-Î±-L-fucopyranoside) (MMDBc0026311)

MOL for #<Metabolite:0x00007f46d85909e0>

3D MOL for #<Metabolite:0x00007f46d85909e0>

3D SDF for #<Metabolite:0x00007f46d85909e0>

3D-SDF for #<Metabolite:0x00007f46d85909e0>

PDB for #<Metabolite:0x00007f46d85909e0>

3D PDB for #<Metabolite:0x00007f46d85909e0>

SMILES for #<Metabolite:0x00007f46d85909e0>

INCHI for #<Metabolite:0x00007f46d85909e0>

Structure for #<Metabolite:0x00007f46d85909e0>

3D Structure for #<Metabolite:0x00007f46d85909e0>