NP-MRD: Showing NP-Card for {5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0282539)

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Record Information

Version

2.0

Created at

2022-09-09 09:24:45 UTC

Updated at

2022-09-09 09:24:45 UTC

NP-MRD ID

NP0282539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

Licorice glycoside A belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Licorice glycoside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Licorice glycoside A has been detected, but not quantified in, herbs and spices. {5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Glycyrrhiza uralensis. This could make licorice glycoside a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306172D          

 52 56  0  0  0  0            999 V2000
    2.2773    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2561    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    4.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  2  1  0  0  0  0
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M  END

     RDKit          3D

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 37 76  1  0
 38 77  1  0
 40 78  1  6
 41 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  6
 44 83  1  0
 45 84  1  1
 46 85  1  0
 47 86  1  1
 48 87  1  0
  4 56  1  0
M  END


  Mrv0541 05061306172D          

 52 56  0  0  0  0            999 V2000
    2.2773    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    4.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    4.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -3.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    5.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    5.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -4.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    2.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    3.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    2.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -2.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    5.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  7  2  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 19  2  2  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  2  0  0  0  0
 21  7  1  0  0  0  0
 21 15  2  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 26 23  2  0  0  0  0
 27 14  1  0  0  0  0
 27 25  2  0  0  0  0
 28 16  1  0  0  0  0
 29 13  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 17  1  0  0  0  0
 36 18  1  0  0  0  0
 36 33  1  0  0  0  0
 37 16  1  0  0  0  0
 38 21  1  0  0  0  0
 39 24  2  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 33  1  0  0  0  0
 46 36  1  0  0  0  0
 47  1  1  0  0  0  0
 47 27  1  0  0  0  0
 48 17  1  0  0  0  0
 48 29  1  0  0  0  0
 49 18  1  0  0  0  0
 49 35  1  0  0  0  0
 50 22  1  0  0  0  0
 50 34  1  0  0  0  0
 51 28  1  0  0  0  0
 51 34  1  0  0  0  0
 52 32  1  0  0  0  0
 52 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(OC4=CC=C(\C=C\C(=O)C5=C(O)C=C(O)C=C5)C=C4)OC(CO)C(O)C3O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+

> <INCHI_KEY>
BYQKEKUAWGGZTQ-QZRCSFIOSA-N

> <FORMULA>
C36H38O16

> <MOLECULAR_WEIGHT>
726.6773

> <EXACT_MASS>
726.215985168

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
74.0325092220487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(2-{4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.657716321333332

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.025590265965812

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7726211771090785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925692672834

> <JCHEM_POLAR_SURFACE_AREA>
251.3599999999999

> <JCHEM_REFRACTIVITY>
179.64610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(2-{4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.251  12.631   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.199  -0.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.636   0.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.478   1.715   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.866   7.733   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.884   5.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.648   2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.826  -2.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.262  -1.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.117   2.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.053   1.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.342   9.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.378   5.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.330   8.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.369   5.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.300  -7.048   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.439   3.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.715   1.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.105   0.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.360   7.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.274   3.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.357  -2.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.211   3.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.680   3.283   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.312  10.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.838   4.851   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.806  10.022   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.673  -5.641   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.902   4.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.578  -4.395   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.952  -2.989   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.420  -2.828   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.223   1.290   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.515  -4.073   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.699  -0.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.394  -8.294   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.806   3.927   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.775   4.529   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.788  11.807   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.933   6.097   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.396   3.843   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.110  -4.556   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.857  -1.743   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.759   1.766   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.500   3.339   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.775  11.167   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.932   3.019   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.239  -0.175   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.984  -3.913   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.142  -5.480   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.794  -1.421   0.000  0.00  0.00           O+0
CONECT    1   47                                                            
CONECT    2    8   19                                                       
CONECT    3    9   19                                                       
CONECT    4   11   19                                                       
CONECT    5   12   20                                                       
CONECT    6   13   20                                                       
CONECT    7   10   21                                                       
CONECT    8    2   22                                                       
CONECT    9    3   22                                                       
CONECT   10    7   23                                                       
CONECT   11    4   24                                                       
CONECT   12    5   25                                                       
CONECT   13    6   29                                                       
CONECT   14   20   27                                                       
CONECT   15   21   26                                                       
CONECT   16   28   37                                                       
CONECT   17   36   48                                                       
CONECT   18   36   49                                                       
CONECT   19    2    3    4                                                  
CONECT   20    5    6   14                                                  
CONECT   21    7   15   38                                                  
CONECT   22    8    9   50                                                  
CONECT   23   10   24   26                                                  
CONECT   24   11   23   39                                                  
CONECT   25   12   27   40                                                  
CONECT   26   15   23   41                                                  
CONECT   27   14   25   47                                                  
CONECT   28   16   30   51                                                  
CONECT   29   13   42   48                                                  
CONECT   30   28   31   43                                                  
CONECT   31   30   32   44                                                  
CONECT   32   31   34   52                                                  
CONECT   33   35   36   45                                                  
CONECT   34   32   50   51                                                  
CONECT   35   33   49   52                                                  
CONECT   36   17   18   33   46                                             
CONECT   37   16                                                            
CONECT   38   21                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   33                                                            
CONECT   46   36                                                            
CONECT   47    1   27                                                       
CONECT   48   17   29                                                       
CONECT   49   18   35                                                       
CONECT   50   22   34                                                       
CONECT   51   28   34                                                       
CONECT   52   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
{5-[(2-{4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₆

Average Mass

726.6773 Da

Monoisotopic Mass

726.21599 Da

IUPAC Name

{5-[(2-{4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

{5-[(2-{4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(OC4=CC=C(\C=C\C(=O)C5=C(O)C=C(O)C=C5)C=C4)OC(CO)C(O)C3O)C2O)=C1

InChI Identifier

InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+

InChI Key

BYQKEKUAWGGZTQ-QZRCSFIOSA-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
Glycyrrhiza uralensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Methoxyphenol
Anisole
Aryl ketone
Phenol ether
Resorcinol
Styrene
Methoxybenzene
Phenoxy compound
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Enone
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Acetal
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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
logP	2.3	ALOGPS
logP	2.66	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179.65 m³·mol⁻¹	ChemAxon
Polarizability	74.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0031989

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008682

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

131751238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0282539)

MOL for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0282539 ({5-[(2-{4-[(1e)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)