NP-MRD: Showing NP-Card for Licoleafol (NP0026616)

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Record Information

Version

2.0

Created at

2021-06-19 18:27:30 UTC

Updated at

2021-06-29 23:52:16 UTC

NP-MRD ID

NP0026616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Licoleafol

Provided By

JEOL Database JEOL Logo

Description

Licoleafol is found in Glycyrrhiza. Licoleafol was first documented in 2003 (Hayashi, H., et al.). Based on a literature review very few articles have been published on Licoleafol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120273D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120273D          

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 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(O[H])=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-10(9-21)2-4-12-14(23)7-16(25)19-17(26)8-18(27-20(12)19)11-3-5-13(22)15(24)6-11/h2-3,5-7,18,21-25H,4,8-9H2,1H3/b10-2+/t18-/m0/s1

> <INCHI_KEY>
CIJATEIGJFIOPE-OUOXKOSGSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.152876990184986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.9793385713333334

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.03195431014675

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.68477274515063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7258165205978493

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
99.28819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoleafol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.4043   -0.7133    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.2930    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.0975   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -1.1002   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.7379   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.8665   -3.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.3067   -4.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -0.5546   -4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.1082   -3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.1610   -4.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    0.0457   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.2480   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.0974   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.9709    0.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0693    1.1902    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    1.0427    2.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.2592    3.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.6142    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    1.8133    5.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.7600    3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.0882    3.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.5632    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.6254   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.4959   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    0.7096   -2.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    1.5531    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    2.2145    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8614    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.6971    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.3650    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    0.8701   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -1.7923   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -1.6653   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.3721   -5.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.6602   -5.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.4258   -4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    1.8995   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7541    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    1.1435    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    2.0379    5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    2.0381    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.6822    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.4204   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.3287    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    2.2470   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    1.3144    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    3.0130    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
 20 18  2  0
  8  9  2  0
 18 17  1  0
  9 11  1  0
 17 16  2  0
 16 15  1  0
 14 15  1  0
 12  5  1  0
  5  4  1  0
 12 13  1  0
  6  7  1  0
 11 24  1  0
  9 10  1  0
 24 23  1  0
 24 25  2  0
 23 14  1  0
  4  3  1  0
 14 13  1  0
  3  2  2  0
 12 11  2  0
  2 26  1  0
 26 27  1  0
 15 22  2  0
  2  1  1  0
  6  8  1  0
 18 19  1  0
 22 20  1  0
 20 21  1  0
  8 35  1  0
 23 43  1  0
 23 44  1  0
 14 37  1  6
 22 42  1  0
 17 39  1  0
 16 38  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
 10 36  1  0
  3 31  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 19 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.404  -0.713   1.586  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.442   0.293   0.466  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.889   0.098  -0.751  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.092  -1.100  -1.210  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.943  -0.738  -2.133  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.059  -0.867  -3.526  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.240  -1.307  -4.055  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.003  -0.555  -4.378  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.206  -0.108  -3.843  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.213   0.161  -4.730  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.345   0.046  -2.462  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.269  -0.248  -1.615  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.368  -0.097  -0.255  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.258   0.971   0.115  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.069   1.190   1.604  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.087   1.043   2.560  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.826   1.259   3.919  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.547   1.614   4.323  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.293   1.813   5.649  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.473   1.760   3.393  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.723   2.088   3.840  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.216   1.563   2.044  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.661   0.625  -0.358  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.616   0.496  -1.857  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.591   0.710  -2.575  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.206   1.553   0.776  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.593   2.215   1.881  0.00  0.00           O+0
HETATM   28  H   UNK     0       4.411  -0.861   1.992  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.049  -1.697   1.270  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.756  -0.365   2.395  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.014   0.870  -1.509  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.775  -1.792  -1.718  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.680  -1.665  -0.367  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.152  -1.372  -5.021  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.087  -0.660  -5.456  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.011   0.426  -4.217  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.926   1.900  -0.376  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.095   0.754   2.275  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.614   1.143   4.657  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.659   2.038   5.678  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.339   2.038   3.073  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.014   1.682   1.316  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.367   1.420  -0.096  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.014  -0.329   0.049  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.217   2.247  -0.071  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.242   1.314   1.039  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.134   3.013   2.031  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3   26    1                                                  
CONECT    3    4    2   31                                                  
CONECT    4    5    3   32   33                                             
CONECT    5    6   12    4                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   34                                                       
CONECT    8    9    6   35                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   36                                                       
CONECT   11    9   24   12                                                  
CONECT   12    5   13   11                                                  
CONECT   13   12   14                                                       
CONECT   14   15   23   13   37                                             
CONECT   15   16   14   22                                                  
CONECT   16   17   15   38                                                  
CONECT   17   18   16   39                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   40                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20   41                                                       
CONECT   22   15   20   42                                                  
CONECT   23   24   14   43   44                                             
CONECT   24   11   23   25                                                  
CONECT   25   24                                                            
CONECT   26    2   27   45   46                                             
CONECT   27   26   47                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    3.4043   -0.7133    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.2930    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.0975   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -1.1002   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.7379   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.8665   -3.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.3067   -4.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -0.5546   -4.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.1082   -3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    0.1610   -4.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    0.0457   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.2480   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.0974   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    0.9709    0.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0693    1.1902    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    1.0427    2.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.2592    3.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.6142    4.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    1.8133    5.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.7600    3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.0882    3.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.5632    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.6254   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.4959   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    0.7096   -2.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    1.5531    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    2.2145    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8614    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.6971    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.3650    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    0.8701   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -1.7923   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -1.6653   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.3721   -5.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.6602   -5.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.4258   -4.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    1.8995   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7541    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    1.1435    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    2.0379    5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    2.0381    3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.6822    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    1.4204   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.3287    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    2.2470   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    1.3144    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    3.0130    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0
 20 18  2  0
  8  9  2  0
 18 17  1  0
  9 11  1  0
 17 16  2  0
 16 15  1  0
 14 15  1  0
 12  5  1  0
  5  4  1  0
 12 13  1  0
  6  7  1  0
 11 24  1  0
  9 10  1  0
 24 23  1  0
 24 25  2  0
 23 14  1  0
  4  3  1  0
 14 13  1  0
  3  2  2  0
 12 11  2  0
  2 26  1  0
 26 27  1  0
 15 22  2  0
  2  1  1  0
  6  8  1  0
 18 19  1  0
 22 20  1  0
 20 21  1  0
  8 35  1  0
 23 43  1  0
 23 44  1  0
 14 37  1  6
 22 42  1  0
 17 39  1  0
 16 38  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
 10 36  1  0
  3 31  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 19 40  1  0
 21 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

licoleafol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(O[H])=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C20H20O7/c1-10(9-21)2-4-12-14(23)7-16(25)19-17(26)8-18(27-20(12)19)11-3-5-13(22)15(24)6-11/h2-3,5-7,18,21-25H,4,8-9H2,1H3/b10-2+/t18-/m0/s1

InChI Key

CIJATEIGJFIOPE-OUOXKOSGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycyrrhiza	JEOL database	Hayashi, H., et al, Chem. Pharm. Bull. 51, 1147 (2003)
Glycyrrhiza uralensis	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	ALOGPS
logP	2.98	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.29 m³·mol⁻¹	ChemAxon
Polarizability	38.15 Å³	ChemAxon
Number of Rings	3	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014201

Chemspider ID

9286631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hayashi, H., et al. (2003). Hayashi, H., et al, Chem. Pharm. Bull. 51, 1147 (2003). Chem. Pharm. Bull..

Showing NP-Card for Licoleafol (NP0026616)

MOL for NP0026616 (Licoleafol)

3D MOL for NP0026616 (Licoleafol)

3D SDF for NP0026616 (Licoleafol)

3D-SDF for NP0026616 (Licoleafol)

PDB for NP0026616 (Licoleafol)

3D PDB for NP0026616 (Licoleafol)

SMILES for NP0026616 (Licoleafol)

INCHI for NP0026616 (Licoleafol)

Structure for NP0026616 (Licoleafol)

3D Structure for NP0026616 (Licoleafol)