NP-MRD: Showing NP-Card for licoriquinone B (NP0036383)

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Record Information

Version

2.0

Created at

2021-06-20 19:34:15 UTC

Updated at

2021-06-30 00:08:00 UTC

NP-MRD ID

NP0036383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

licoriquinone B

Provided By

JEOL Database JEOL Logo

Description

licoriquinone B is found in Glycyrrhiza uralensis. licoriquinone B was first documented in 2011 (Gafner, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121343D          

 62 64  0  0  0  0            999 V2000
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    1.4924   -1.8745   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121343D          

 62 64  0  0  0  0            999 V2000
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  2  1  1  0  0  0  0
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  1 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036383

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O6/c1-14(2)6-8-17-21(27)12-23-20(26(17)31-5)10-16(13-32-23)19-11-22(28)25(30)18(24(19)29)9-7-15(3)4/h6-7,11-12,16,27,30H,8-10,13H2,1-5H3/t16-/m0/s1

> <INCHI_KEY>
LUEGFADCLCQHCT-INIZCTEOSA-N

> <FORMULA>
C26H30O6

> <MOLECULAR_WEIGHT>
438.52

> <EXACT_MASS>
438.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.384463296874515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-3-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
5.091174446

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.650683897372039

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.626205937157695

> <JCHEM_PKA_STRONGEST_BASIC>
-4.560687352699482

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
127.49809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-3-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 14  3  1  0
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  1 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.958  -2.278  -1.892  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.492  -1.875  -0.601  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.178  -1.474  -0.669  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.846  -2.408  -0.408  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.527  -3.848  -0.061  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.691  -4.132   1.409  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.431  -5.091   2.001  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.260  -6.125   1.289  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.468  -5.205   3.505  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.169  -1.946  -0.464  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.245  -2.752  -0.214  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.464  -0.621  -0.772  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.436   0.291  -0.992  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.101  -0.115  -0.910  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.005   0.895  -1.068  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.503   2.342  -0.935  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.342   2.881   0.487  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.282   2.138   1.602  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.125   2.736   2.934  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.063   2.054   3.952  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.049   4.212   3.032  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.094   4.742   4.305  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.138   4.991   1.946  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.074   6.495   2.001  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.442   7.106   2.170  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.151   7.829   1.281  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.512   8.365   1.642  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.707   8.169  -0.115  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.276   4.374   0.597  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.331   5.065  -0.417  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.804   2.443  -1.732  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.827   1.583  -1.221  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.313  -3.044  -2.338  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.956  -2.709  -1.766  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.042  -1.422  -2.567  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.147  -4.493  -0.691  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.504  -4.100  -0.331  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.116  -3.459   2.048  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.191  -6.067   0.201  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.938  -7.130   1.580  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.315  -6.010   1.559  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.857  -4.440   3.995  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.495  -5.092   3.867  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.092  -6.184   3.820  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.956  -3.486   0.353  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.499  -0.293  -0.813  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.813   0.708  -0.352  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.428   0.768  -2.073  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.262   2.968  -1.426  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.327   1.056   1.600  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.125   3.965   4.906  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.459   6.890   1.131  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.539   6.816   2.854  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.878   6.929   3.154  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.270   7.966   0.959  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.809   8.096   2.661  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.520   9.458   1.572  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.404   7.742  -0.844  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.710   7.801  -0.361  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.693   9.256  -0.250  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.637   2.195  -2.789  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.206   3.462  -1.716  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    4   14    2                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   36   37                                             
CONECT    6    5    7   38                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   39   40   41                                             
CONECT    9    7   42   43   44                                             
CONECT   10   12   11    4                                                  
CONECT   11   10   45                                                       
CONECT   12   10   13   46                                                  
CONECT   13   12   32   14                                                  
CONECT   14   15   13    3                                                  
CONECT   15   14   16   47   48                                             
CONECT   16   17   15   31   49                                             
CONECT   17   16   29   18                                                  
CONECT   18   17   19   50                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   23   19   22                                                  
CONECT   22   21   51                                                       
CONECT   23   29   21   24                                                  
CONECT   24   23   25   52   53                                             
CONECT   25   24   26   54                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   55   56   57                                             
CONECT   28   26   58   59   60                                             
CONECT   29   17   23   30                                                  
CONECT   30   29                                                            
CONECT   31   16   32   61   62                                             
CONECT   32   13   31                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
    1.9579   -2.2784   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -1.8745   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.4745   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -2.4076   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -3.8477   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -4.1322    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -5.0913    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -6.1249    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -5.2048    3.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -1.9459   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.7520   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -0.6205   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.2912   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.1149   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    0.8951   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    2.3419   -0.9354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3424    2.8810    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.1383    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    2.7356    2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    2.0535    3.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    4.2118    3.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    4.7417    4.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    4.9913    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    6.4953    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    7.1056    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    7.8289    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    8.3650    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    8.1692   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    4.3743    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    5.0646   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    2.4434   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    1.5827   -1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -3.0436   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -2.7087   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.4218   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -4.4931   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -4.0999   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -3.4593    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -6.0667    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -7.1304    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -6.0098    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -4.4399    3.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -5.0922    3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -6.1835    3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -3.4860    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.2928   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.7076   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.7684   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    2.9678   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    1.0559    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    3.9650    4.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    6.8898    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    6.8160    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    6.9292    3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    7.9665    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    8.0956    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    9.4577    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    7.7415   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    7.8012   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    9.2561   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    2.1947   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    3.4617   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  2  0
  7  9  1  0
 12 13  1  0
 16 17  1  0
 17 29  1  0
 13 32  1  0
 14 15  1  0
 15 16  1  0
 16 31  1  0
 31 32  1  0
 17 18  2  0
 29 23  1  0
 23 21  2  0
 21 19  1  0
 19 18  1  0
 13 14  2  0
 19 20  2  0
 10 11  1  0
 29 30  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  1  0
 14  3  1  0
 25 26  2  3
  5  6  1  0
 26 27  1  0
  4 10  1  0
 26 28  1  0
  6  7  2  3
 21 22  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  6
 31 61  1  0
 31 62  1  0
 11 45  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 18 50  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 22 51  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₆

Average Mass

438.5200 Da

Monoisotopic Mass

438.20424 Da

IUPAC Name

2-hydroxy-5-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-3-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

Traditional Name

2-hydroxy-5-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-3-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H30O6/c1-14(2)6-8-17-21(27)12-23-20(26(17)31-5)10-16(13-32-23)19-11-22(28)25(30)18(24(19)29)9-7-15(3)4/h6-7,11-12,16,27,30H,8-10,13H2,1-5H3/t16-/m0/s1

InChI Key

LUEGFADCLCQHCT-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃CN, 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 uralensis	JEOL database	Gafner, S., et al, J. Nat. Prod. 74, 2514 (2011)

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	3.43	ALOGPS
logP	5.09	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.5 m³·mol⁻¹	ChemAxon
Polarizability	48.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Gafner, S., et al. (2011). Gafner, S., et al, J. Nat. Prod. 74, 2514 (2011). J. Nat. Prod..

Showing NP-Card for licoriquinone B (NP0036383)

MOL for NP0036383 (licoriquinone B)

3D MOL for NP0036383 (licoriquinone B)

3D SDF for NP0036383 (licoriquinone B)

3D-SDF for NP0036383 (licoriquinone B)

PDB for NP0036383 (licoriquinone B)

3D PDB for NP0036383 (licoriquinone B)

SMILES for NP0036383 (licoriquinone B)

INCHI for NP0036383 (licoriquinone B)

Structure for NP0036383 (licoriquinone B)

3D Structure for NP0036383 (licoriquinone B)