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-hydroxyphenyl)prop-2-enoate (NP0185142)

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Record Information

Version

2.0

Created at

2022-09-04 00:27:30 UTC

Updated at

2022-09-04 00:27:30 UTC

NP-MRD ID

NP0185142

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-hydroxyphenyl)prop-2-enoate

Description

Licorice glycoside B 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 B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Licorice glycoside B 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-hydroxyphenyl)prop-2-enoate is found in Glycyrrhiza uralensis. This could make licorice glycoside b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306172D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 05061306172D          

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    0.2561    0.9187    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
    3.9334    4.9275    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
   -3.0258    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
    1.8096    3.0152    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
    2.8715    3.9713    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
    3.3813    5.5406    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
   -2.0559    2.5986    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
    3.6363    6.3252    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
   -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
    2.1066    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
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  9  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20  3  2  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  2  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 26 24  2  0  0  0  0
 27 16  1  0  0  0  0
 28 14  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 17  1  0  0  0  0
 35 18  1  0  0  0  0
 35 32  1  0  0  0  0
 36 16  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 25  2  0  0  0  0
 40 26  1  0  0  0  0
 41 28  2  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 32  1  0  0  0  0
 45 35  1  0  0  0  0
 46 17  1  0  0  0  0
 46 28  1  0  0  0  0
 47 18  1  0  0  0  0
 47 34  1  0  0  0  0
 48 23  1  0  0  0  0
 48 33  1  0  0  0  0
 49 27  1  0  0  0  0
 49 33  1  0  0  0  0
 50 31  1  0  0  0  0
 50 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+

> <INCHI_KEY>
DBMYJNREMDOYPY-ACFHMISVSA-N

> <FORMULA>
C35H36O15

> <MOLECULAR_WEIGHT>
696.6513

> <EXACT_MASS>
696.205420482

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09222893131957

> <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-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.815387586999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.925952615467383

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.765887415393743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925692672834

> <JCHEM_POLAR_SURFACE_AREA>
242.1299999999999

> <JCHEM_REFRACTIVITY>
173.1829000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-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-hydroxyphenyl)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       6.866   7.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.330   8.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.199  -0.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.636   0.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.478   1.715   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       7.342   9.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.806  10.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.648   2.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.826  -2.345   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.262  -1.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.117   2.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.053   1.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.378   5.628   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       5.360   7.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.105   0.308   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.312  10.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.274   3.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.357  -2.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.211   3.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.680   3.283   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       6.673  -5.641   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.902   4.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.578  -4.395   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.952  -2.989   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.420  -2.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.223   1.290   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.515  -4.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.699  -0.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.394  -8.294   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.788  11.807   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      -2.933   6.097   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.396   3.843   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.110  -4.556   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.857  -1.743   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.759   1.766   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.500   3.339   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.932   3.019   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.239  -0.175   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.984  -3.913   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.142  -5.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.794  -1.421   0.000  0.00  0.00           O+0
CONECT    1    7   19                                                       
CONECT    2    8   19                                                       
CONECT    3   10   20                                                       
CONECT    4   11   20                                                       
CONECT    5   13   20                                                       
CONECT    6   14   19                                                       
CONECT    7    1   21                                                       
CONECT    8    2   21                                                       
CONECT    9   12   22                                                       
CONECT   10    3   23                                                       
CONECT   11    4   23                                                       
CONECT   12    9   24                                                       
CONECT   13    5   25                                                       
CONECT   14    6   28                                                       
CONECT   15   22   26                                                       
CONECT   16   27   36                                                       
CONECT   17   35   46                                                       
CONECT   18   35   47                                                       
CONECT   19    1    2    6                                                  
CONECT   20    3    4    5                                                  
CONECT   21    7    8   37                                                  
CONECT   22    9   15   38                                                  
CONECT   23   10   11   48                                                  
CONECT   24   12   25   26                                                  
CONECT   25   13   24   39                                                  
CONECT   26   15   24   40                                                  
CONECT   27   16   29   49                                                  
CONECT   28   14   41   46                                                  
CONECT   29   27   30   42                                                  
CONECT   30   29   31   43                                                  
CONECT   31   30   33   50                                                  
CONECT   32   34   35   44                                                  
CONECT   33   31   48   49                                                  
CONECT   34   32   47   50                                                  
CONECT   35   17   18   32   45                                             
CONECT   36   16                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   32                                                            
CONECT   45   35                                                            
CONECT   46   17   28                                                       
CONECT   47   18   34                                                       
CONECT   48   23   33                                                       
CONECT   49   27   33                                                       
CONECT   50   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    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-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₃₆O₁₅

Average Mass

696.6513 Da

Monoisotopic Mass

696.20542 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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O

InChI Identifier

InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+

InChI Key

DBMYJNREMDOYPY-ACFHMISVSA-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
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Benzoyl
Aryl ketone
Resorcinol
Phenol ether
Styrene
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Tertiary alcohol
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
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	2.35	ALOGPS
logP	2.82	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	71.09 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

HMDB0031988

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008681

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

131751237

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-hydroxyphenyl)prop-2-enoate (NP0185142)

MOL for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

PDB for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

SMILES for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

INCHI for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

Structure for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0185142 ({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-hydroxyphenyl)prop-2-enoate)