NP-MRD: Showing NP-Card for Bicoumanigrin (NP0005514)

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Record Information

Version

2.0

Created at

2020-12-09 02:44:39 UTC

Updated at

2021-07-15 16:52:14 UTC

NP-MRD ID

NP0005514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bicoumanigrin

Provided By

NPAtlas

Description

Bicoumanigrin is found in Aspergillus niger. Bicoumanigrin was first documented in 2004 (PMID: 15387655). Based on a literature review very few articles have been published on 3,3'-bicoumarin bicoumanigrin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

 48 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306242118193D          

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 29 30  2  0  0  0  0
 30  3  1  0  0  0  0
 29  7  1  0  0  0  0
 24 12  1  0  0  0  0
 22 15  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C(O[H])=C(C(=O)OC2=C1[H])C1=C(OC([H])([H])[H])C2=C(C([H])=C(OC([H])([H])[H])C([H])=C2OC1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O8/c1-9-5-11(23)7-13-15(9)19(24)17(21(25)29-13)18-20(28-4)16-10(2)6-12(27-3)8-14(16)30-22(18)26/h5-8,23-24H,1-4H3

> <INCHI_KEY>
LESVQQSUHUNTRC-UHFFFAOYSA-N

> <FORMULA>
C22H18O8

> <MOLECULAR_WEIGHT>
410.378

> <EXACT_MASS>
410.10016754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55716504660735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dihydroxy-4',7'-dimethoxy-5,5'-dimethyl-2H,2'H-[3,3'-bichromene]-2,2'-dione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.176296759333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.829432497474804

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.030256670980676

> <JCHEM_PKA_STRONGEST_BASIC>
-4.55444342076654

> <JCHEM_POLAR_SURFACE_AREA>
111.52

> <JCHEM_REFRACTIVITY>
107.86949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dihydroxy-4',7'-dimethoxy-5,5'-dimethyl-[3,3'-bichromene]-2,2'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.4995    2.2005   -2.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    1.7743   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    1.2863   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.9021    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.3941    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.0233    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.2842   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.1951    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.6220    1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -1.9673    1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.2687   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.7781   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    0.0571   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.4365   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -0.4023    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    0.4580    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    1.9181    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -0.1220    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4688    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -1.9850    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -2.2817    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.7645   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -2.5428   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -2.1173   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -2.9528   -1.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    0.1205   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.0394   -3.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.5696   -2.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.6658   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    1.1619   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    1.3859   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    2.7563   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    2.9591   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9707    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.0121    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.6119    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.4309    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.0331    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -2.4975    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -2.4987    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    1.7722   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    2.4599   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    2.1707    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    2.3464    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890    0.5266    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905   -2.2994    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657   -3.3344    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    1.4614   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 29  7  1  0
 24 12  1  0
 22 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.500   2.200  -2.491  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.091   1.774  -1.215  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.829   1.286  -0.928  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.557   0.902   0.362  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.300   0.394   0.744  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.047   0.023   2.149  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.326   0.284  -0.217  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.081  -0.195   0.053  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.708  -0.622   1.334  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.791  -1.967   1.766  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.145  -0.269  -0.987  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.171  -0.778  -0.687  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.183   0.057  -0.271  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.994   1.437  -0.111  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.457  -0.402   0.019  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.454   0.458   0.434  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.230   1.918   0.597  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.690  -0.122   0.694  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.922  -1.469   0.551  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.183  -1.985   0.828  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.892  -2.282   0.133  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.623  -1.765  -0.146  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.645  -2.543  -0.543  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.439  -2.117  -0.818  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.532  -2.953  -1.204  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.429   0.121  -2.271  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.443   0.039  -3.184  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.638   0.570  -2.472  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.561   0.666  -1.545  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.828   1.162  -1.859  0.00  0.00           C+0
HETATM   31  H   UNK     0       6.855   1.386  -3.143  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.627   2.756  -2.931  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.297   2.959  -2.347  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.299   0.971   1.150  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.313  -1.012   2.410  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.855   0.612   2.729  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.135   0.431   2.596  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.146  -2.033   2.812  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.183  -2.498   1.747  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.483  -2.499   1.087  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.063   1.772  -0.320  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.055   2.460  -0.336  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.550   2.171   1.436  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.218   2.346   0.959  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.489   0.527   1.021  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.391  -2.299   1.773  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.066  -3.334   0.019  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.032   1.461  -2.873  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   35   36   37                                             
CONECT    7    5    8   29                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   38   39   40                                             
CONECT   11    8   12   26                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   41                                                       
CONECT   15   13   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   42   43   44                                             
CONECT   18   16   19   45                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   46                                                       
CONECT   21   19   22   47                                                  
CONECT   22   21   23   15                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   12                                                  
CONECT   25   24                                                            
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30    7                                                  
CONECT   30   29    3   48                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   30                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    6.4995    2.2005   -2.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    1.7743   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    1.2863   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.9021    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.3941    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.0233    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259    0.2842   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.1951    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.6220    1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -1.9673    1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.2687   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.7781   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    0.0571   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.4365   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -0.4023    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    0.4580    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    1.9181    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -0.1220    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4688    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -1.9850    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -2.2817    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.7645   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -2.5428   -0.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -2.1173   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -2.9528   -1.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    0.1205   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.0394   -3.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.5696   -2.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.6658   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    1.1619   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    1.3859   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    2.7563   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    2.9591   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9707    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.0121    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.6119    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.4309    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.0331    2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -2.4975    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -2.4987    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    1.7722   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    2.4599   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    2.1707    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    2.3464    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890    0.5266    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905   -2.2994    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0657   -3.3344    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    1.4614   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 29  7  1  0
 24 12  1  0
 22 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 30 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
33'-Bicoumarin bicoumanigrin	ChEMBL

Chemical Formula

C₂₂H₁₈O₈

Average Mass

410.3780 Da

Monoisotopic Mass

410.10017 Da

IUPAC Name

4,7-dihydroxy-4',7'-dimethoxy-5,5'-dimethyl-2H,2'H-[3,3'-bichromene]-2,2'-dione

Traditional Name

4,7-dihydroxy-4',7'-dimethoxy-5,5'-dimethyl-[3,3'-bichromene]-2,2'-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(C)=C1)C(OC)=C(C(=O)O2)C1=C(O)C2=C(OC1=O)C=C(O)C=C2C

InChI Identifier

InChI=1S/C22H18O8/c1-9-5-11(23)7-13-15(9)19(24)17(21(25)29-13)18-20(28-4)16-10(2)6-12(27-3)8-14(16)30-22(18)26/h5-8,23-24H,1-4H3

InChI Key

LESVQQSUHUNTRC-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
Aspergillus niger	NPAtlas	15387655

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

4-hydroxycoumarin
7-hydroxycoumarin
Benzopyran
1-benzopyran
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.95	ALOGPS
logP	2.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.87 m³·mol⁻¹	ChemAxon
Polarizability	41.56 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA015841

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10208562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54704239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hiort J, Maksimenka K, Reichert M, Perovic-Ottstadt S, Lin WH, Wray V, Steube K, Schaumann K, Weber H, Proksch P, Ebel R, Muller WE, Bringmann G: New natural products from the sponge-derived fungus Aspergillus niger. J Nat Prod. 2004 Sep;67(9):1532-43. doi: 10.1021/np030551d. [PubMed:15387655 ]

Showing NP-Card for Bicoumanigrin (NP0005514)

MOL for NP0005514 (Bicoumanigrin)

3D MOL for NP0005514 (Bicoumanigrin)

3D SDF for NP0005514 (Bicoumanigrin)

3D-SDF for NP0005514 (Bicoumanigrin)

PDB for NP0005514 (Bicoumanigrin)

3D PDB for NP0005514 (Bicoumanigrin)

SMILES for NP0005514 (Bicoumanigrin)

INCHI for NP0005514 (Bicoumanigrin)

Structure for NP0005514 (Bicoumanigrin)

3D Structure for NP0005514 (Bicoumanigrin)