NP-MRD: Showing NP-Card for Licoriphenone (NP0072998)

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Record Information

Version

2.0

Created at

2022-04-28 18:15:50 UTC

Updated at

2022-04-28 18:15:50 UTC

NP-MRD ID

NP0072998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Licoriphenone

Description

Licoriphenone 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. Licoriphenone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Licoriphenone has been detected, but not quantified in, alcoholic beverages and herbs and spices. Licoriphenone is found in Glycyrrhiza sp. and Glycyrrhiza uralensis . This could make licoriphenone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308172D          

 27 28  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  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
    4.2868    0.0000    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  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
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.9862    3.3899   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    2.0300   -1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    1.7348   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.7442   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    2.4123   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    3.3877   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    1.0952   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.7653   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    0.5367    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.6910    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    0.1422    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -0.0286   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -0.4107   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.6245    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857   -1.0153    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -0.4705    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.0742    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    0.0559    2.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491    0.0989   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.2198   -1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -1.9332    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    0.3921   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -0.6008   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -0.7109    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.8480    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -3.1603    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.8966    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    3.4309   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    3.8388   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    3.9568   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    3.7838   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    4.3741   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.1019   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6084   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.1436   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844   -0.5486   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -1.1438    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -0.6328    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    0.3203    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.6154    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.8307    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -3.0419   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -0.3759   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -1.6125   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    0.2010    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -3.4548    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -3.2139   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -3.9820    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -2.8262    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -1.6672    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -1.0927    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 19  1  0
 19 20  1  0
 20 21  1  0
 19  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 17  2  0
 17 18  1  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
 12 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
  8 33  1  0
  8 34  1  0
 18 39  1  0
 16 38  1  0
 15 37  1  0
 13 36  1  0
 12 35  1  0
  6 32  1  0
  4 31  1  0
M  END


  Mrv0541 05061308172D          

 27 28  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  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
    4.2868    0.0000    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  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
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC=C(C)C)C(OC)=C(CC(=O)C2=C(O)C=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3

> <INCHI_KEY>
LXLBPEZCZLGOGJ-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40792528631739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.517761657333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.203192451515802

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8533386465472015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9107354370122236

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
104.29459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]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      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   14                                                       
CONECT    9   13   17                                                       
CONECT   10   16   18                                                       
CONECT   11   19   20                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   22                                                  
CONECT   14    8   17   18                                                  
CONECT   15    7   20   21                                                  
CONECT   16   10   19   21                                                  
CONECT   17    9   14   23                                                  
CONECT   18   10   14   24                                                  
CONECT   19   11   16   25                                                  
CONECT   20   11   15   26                                                  
CONECT   21   15   16   27                                                  
CONECT   22   13                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    3   20                                                       
CONECT   27    4   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₆

Average Mass

372.4117 Da

Monoisotopic Mass

372.15729 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C(OC)=C(CC(=O)C2=C(O)C=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3

InChI Key

LXLBPEZCZLGOGJ-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 sp.	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
Dimethoxybenzene
M-dimethoxybenzene
Phenylketone
Anisole
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	3.35	ALOGPS
logP	4.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.29 m³·mol⁻¹	ChemAxon
Polarizability	39.41 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

HMDB0035182

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013824

KNApSAcK ID

C00033113

Chemspider ID

10211376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21591149

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Licoriphenone (NP0072998)

MOL for NP0072998 (Licoriphenone)

3D MOL for NP0072998 (Licoriphenone)

3D SDF for NP0072998 (Licoriphenone)

3D-SDF for NP0072998 (Licoriphenone)

PDB for NP0072998 (Licoriphenone)

3D PDB for NP0072998 (Licoriphenone)

SMILES for NP0072998 (Licoriphenone)

INCHI for NP0072998 (Licoriphenone)

Structure for NP0072998 (Licoriphenone)

3D Structure for NP0072998 (Licoriphenone)