NP-MRD: Showing NP-Card for ouratine A (NP0030149)

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Record Information

Version

2.0

Created at

2021-06-19 21:34:56 UTC

Updated at

2021-06-29 23:57:57 UTC

NP-MRD ID

NP0030149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ouratine A

Provided By

JEOL Database JEOL Logo

Description

ouratine A is found in Ouratea nigroviolacea. ouratine A was first documented in 2006 (Mbing, J. N., et al.). Based on a literature review very few articles have been published on 5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-4H,4'H-[6,8'-bichromene]-4,4'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123343D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123343D          

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    1.1126   -1.0807    7.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])=C(O2)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C1=C(O[H])C2=C(OC(=C([H])C2=O)C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O10/c1-39-17-7-3-15(4-8-17)24-13-22(36)28-26(41-24)14-23(37)29(31(28)38)30-20(34)11-19(33)27-21(35)12-25(42-32(27)30)16-5-9-18(40-2)10-6-16/h3-14,33-34,37-38H,1-2H3

> <INCHI_KEY>
UNTRFMRARREQQF-UHFFFAOYSA-N

> <FORMULA>
C32H22O10

> <MOLECULAR_WEIGHT>
566.518

> <EXACT_MASS>
566.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
58.51070381962781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-4H,4'H-[6,8'-bichromene]-4,4'-dione

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.379145925333332

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.584770678909881

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.799879524276698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530947785457387

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
153.87059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-[6,8'-bichromene]-4,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -1.148  -0.235  10.157  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.040  -0.563   9.447  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.079  -0.756   8.099  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.252  -0.655   7.354  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.230  -0.880   5.971  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.039  -1.217   5.312  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.040  -1.440   3.853  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.635  -2.456   3.295  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.583  -2.625   1.837  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.185  -3.531   1.271  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.217  -1.660   1.073  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.326  -1.734  -0.325  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.275  -2.752  -1.034  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.081  -0.789  -1.049  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.117  -0.802  -2.533  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.711  -1.852  -3.259  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.209  -2.965  -2.638  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.815  -1.825  -4.650  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.282  -0.755  -5.357  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.408  -0.789  -6.719  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.649   0.286  -4.675  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.071   1.428  -5.396  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.117   1.496  -6.619  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.554   2.486  -4.593  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.583   2.353  -3.260  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.175   3.382  -2.383  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.377   4.025  -2.705  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.922   4.986  -1.846  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.284   5.320  -0.651  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.924   6.273   0.092  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.314   6.647   1.321  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.093   4.681  -0.316  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.546   3.718  -1.174  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.049   1.276  -2.576  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.567   0.264  -3.280  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.765   0.191  -0.297  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.584   1.130  -0.869  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.658   0.266   1.093  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.876  -0.659   1.777  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.810  -0.533   3.141  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.137  -1.307   6.068  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.113  -1.081   7.449  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.885  -0.118  11.213  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.886  -1.040  10.085  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.565   0.717   9.811  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.202  -0.401   7.813  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.161  -0.795   5.414  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.217  -3.178   3.853  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.833  -3.279  -0.415  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.565  -3.198  -1.940  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.292  -2.646  -5.178  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.976   0.012  -7.092  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.952   3.338  -5.128  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.917   3.780  -3.617  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.857   5.474  -2.111  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.326   7.087   1.153  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.257   5.796   2.009  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.944   7.411   1.788  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.561   4.903   0.603  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.387   3.234  -0.887  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.793   0.856  -1.779  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.190   1.043   1.636  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.089  -1.540   5.598  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.034  -1.154   8.021  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    4   42    2                                                  
CONECT    4    5    3   46                                                  
CONECT    5    6    4   47                                                  
CONECT    6    5   41    7                                                  
CONECT    7    8   40    6                                                  
CONECT    8    7    9   48                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11   39   12    9                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   49                                                       
CONECT   14   15   12   36                                                  
CONECT   15   35   14   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   50                                                       
CONECT   18   16   19   51                                                  
CONECT   19   21   20   18                                                  
CONECT   20   19   52                                                       
CONECT   21   19   35   22                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   53                                                  
CONECT   25   24   34   26                                                  
CONECT   26   27   33   25                                                  
CONECT   27   26   28   54                                                  
CONECT   28   27   29   55                                                  
CONECT   29   28   32   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   56   57   58                                             
CONECT   32   29   33   59                                                  
CONECT   33   32   26   60                                                  
CONECT   34   35   25                                                       
CONECT   35   15   21   34                                                  
CONECT   36   14   37   38                                                  
CONECT   37   36   61                                                       
CONECT   38   39   36   62                                                  
CONECT   39   11   38   40                                                  
CONECT   40    7   39                                                       
CONECT   41   42    6   63                                                  
CONECT   42    3   41   64                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    8                                                            
CONECT   49   13                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   24                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
   -1.1480   -0.2348   10.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.5625    9.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.7562    8.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.6546    7.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -0.8799    5.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0400   -1.4398    3.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -2.4556    3.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -2.6251    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.5315    1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -1.6601    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -1.7340   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -2.7515   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2819   -0.7549   -5.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -0.7893   -6.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.2864   -4.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    1.4281   -5.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    1.4962   -6.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    2.4865   -4.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    2.3535   -3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    3.3825   -2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    4.0247   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    4.9857   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    5.3202   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    6.2727    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    6.6469    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    4.6806   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    3.7179   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    1.2763   -2.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.2643   -3.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    0.1912   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.1299   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.2659    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.6586    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.5333    3.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -1.3067    6.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -1.0807    7.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -0.1182   11.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.0403   10.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.7167    9.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -0.4014    7.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.7950    5.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -3.1775    3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -3.2788   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -3.1979   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -2.6456   -5.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.0123   -7.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    3.3383   -5.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    3.7799   -3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    5.4745   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    7.0871    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    5.7964    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    7.4106    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    4.9026    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    3.2344   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    0.8563   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    1.0426    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -1.5397    5.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -1.1542    8.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 35 15  1  0
 14 15  1  0
 35 21  2  0
  8  7  2  0
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 39 11  2  0
  6  5  2  0
 14 12  2  0
 35 34  1  0
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  2  1  1  0
 15 16  2  0
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 11  9  1  0
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 16 18  1  0
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 29 30  1  0
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 38 62  1  0
  8 48  1  0
  5 47  1  0
  4 46  1  0
 42 64  1  0
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 32 59  1  0
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 13 49  1  0
  1 43  1  0
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 17 50  1  0
 20 52  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₂O₁₀

Average Mass

566.5180 Da

Monoisotopic Mass

566.12130 Da

IUPAC Name

5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-4H,4'H-[6,8'-bichromene]-4,4'-dione

Traditional Name

5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-[6,8'-bichromene]-4,4'-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])=C(O2)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C1=C(O[H])C2=C(OC(=C([H])C2=O)C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C32H22O10/c1-39-17-7-3-15(4-8-17)24-13-22(36)28-26(41-24)14-23(37)29(31(28)38)30-20(34)11-19(33)27-21(35)12-25(42-32(27)30)16-5-9-18(40-2)10-6-16/h3-14,33-34,37-38H,1-2H3

InChI Key

UNTRFMRARREQQF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Ouratea nigroviolacea	JEOL database	Mbing, J. N., et al, Phytochemistry 67, 2666 (2006)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.86	ALOGPS
logP	5.38	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	153.87 m³·mol⁻¹	ChemAxon
Polarizability	58.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

13088230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15946381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mbing, J. N., et al. (2006). Mbing, J. N., et al, Phytochemistry 67, 2666 (2006). Phytochem..

Showing NP-Card for ouratine A (NP0030149)

MOL for NP0030149 (ouratine A)

3D MOL for NP0030149 (ouratine A)

3D SDF for NP0030149 (ouratine A)

3D-SDF for NP0030149 (ouratine A)

PDB for NP0030149 (ouratine A)

3D PDB for NP0030149 (ouratine A)

SMILES for NP0030149 (ouratine A)

INCHI for NP0030149 (ouratine A)

Structure for NP0030149 (ouratine A)

3D Structure for NP0030149 (ouratine A)