NP-MRD: Showing NP-Card for Glicophenone (NP0072922)

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Record Information

Version

2.0

Created at

2022-04-28 18:11:59 UTC

Updated at

2022-04-28 18:11:59 UTC

NP-MRD ID

NP0072922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glicophenone

Description

Glicophenone belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Glicophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glicophenone has been detected, but not quantified in, herbs and spices. Glicophenone is found in Glycyrrhiza glabra and Glycyrrhiza uralensis . This could make glicophenone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308292D          

 26 27  0  0  0  0            999 V2000
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.0433    1.8462   -1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    0.5104   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.4827   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -1.2057   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -0.9677   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    0.1092   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    0.0081    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309   -1.2218    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    1.2177    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -2.1965    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -2.8757    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -2.4353    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -1.6901    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -2.0213    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.7232   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.1264   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.2480   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -1.2344   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    0.4844   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.5202    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    2.2554    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291    1.9195    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373    2.6431    2.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    0.8992    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    0.1583   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461   -0.8579   -0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    2.2646   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    2.5273   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    1.9586   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.6309   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -1.9074   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    1.1130   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -2.0140   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -0.9328    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.6104    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    1.3839    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    1.0806    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816    2.0675    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -3.5124    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -3.2017    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -1.7938    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    1.2223   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.1157   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    1.8436    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    3.0621    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799    2.2721    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    0.6180    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -1.4636   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 25  2  0
 25 26  1  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 22 21  1  0
 21 20  2  0
 15  3  1  0
 20 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 26 48  1  0
 24 47  1  0
 23 46  1  0
 21 45  1  0
 20 44  1  0
M  END


  Mrv0541 05061308292D          

 26 27  0  0  0  0            999 V2000
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-11(2)4-6-14-18(24)10-19(25)15(20(14)26-3)9-17(23)13-7-5-12(21)8-16(13)22/h4-5,7-8,10,21-22,24-25H,6,9H2,1-3H3

> <INCHI_KEY>
JYRFVDHHGPHQBG-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.85852437137437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
4.371867601333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.006948103968973

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8409755310051406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9107354370087775

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
99.81229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethanone

> <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      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   14                                                       
CONECT    7    5   13                                                       
CONECT    8   12   16                                                       
CONECT    9   15   17                                                       
CONECT   10   18   19                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   21                                                  
CONECT   13    7   16   17                                                  
CONECT   14    6   18   20                                                  
CONECT   15    9   19   20                                                  
CONECT   16    8   13   22                                                  
CONECT   17    9   13   23                                                  
CONECT   18   10   14   24                                                  
CONECT   19   10   15   25                                                  
CONECT   20   14   15   26                                                  
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    3   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
Glicophenone	MeSH

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3851 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethan-1-one

Traditional Name

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethanone

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O6/c1-11(2)4-6-14-18(24)10-19(25)15(20(14)26-3)9-17(23)13-7-5-12(21)8-16(13)22/h4-5,7-8,10,21-22,24-25H,6,9H2,1-3H3

InChI Key

JYRFVDHHGPHQBG-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycyrrhiza glabra	Plant	KNApSAcK
Glycyrrhiza uralensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alkyl-phenylketone
Methoxyphenol
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.11	ALOGPS
logP	4.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	36.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035467

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014152

KNApSAcK ID

C00033001

Chemspider ID

8196871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10021298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Glicophenone (NP0072922)

MOL for NP0072922 (Glicophenone)

3D MOL for NP0072922 (Glicophenone)

3D SDF for NP0072922 (Glicophenone)

3D-SDF for NP0072922 (Glicophenone)

PDB for NP0072922 (Glicophenone)

3D PDB for NP0072922 (Glicophenone)

SMILES for NP0072922 (Glicophenone)

INCHI for NP0072922 (Glicophenone)

Structure for NP0072922 (Glicophenone)

3D Structure for NP0072922 (Glicophenone)