NP-MRD: Showing NP-Card for Carbonarin J (NP0014143)

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Record Information

Version

2.0

Created at

2021-01-05 23:23:34 UTC

Updated at

2021-07-15 17:16:30 UTC

NP-MRD ID

NP0014143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbonarin J

Provided By

NPAtlas

Description

5-Hydroxy-10-(2-hydroxy-5-{5-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2H-pyrrol-4-yl}phenyl)-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Carbonarin J is found in Aspergillus. Based on a literature review very few articles have been published on 5-hydroxy-10-(2-hydroxy-5-{5-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2H-pyrrol-4-yl}phenyl)-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119533D          

 73 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
 44 73  1  0
M  END


  Mrv1652306242119533D          

 73 78  0  0  0  0            999 V2000
   -1.6961    4.8170    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    3.6118    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4202    2.5727    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8698   -0.7062    1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0490   -3.0890   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -3.1724    0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1820   -1.2944   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.3575   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.7231   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.2677   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.2611    0.8902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5507    0.8758    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    1.9396    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    3.0200    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    3.0714    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.1469    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825    2.0068    2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    2.0857    3.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    1.1159    4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5471   -6.2005   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 44 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C1=C(C(=O)N([H])C1([H])[H])C1=C([H])C([H])=C(O[H])C(=C1[H])C1=C2OC(=C([H])C(=O)C2=C(O[H])C2=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H29NO9/c1-16-9-25(38)31-32(39)30-22(13-20(41-2)14-27(30)43-4)29(33(31)44-16)21-12-18(6-8-23(21)36)28-19(15-35-34(28)40)10-17-5-7-24(37)26(11-17)42-3/h5-9,11-14,36-37,39H,10,15H2,1-4H3,(H,35,40)

> <INCHI_KEY>
PXVHMBYUIBUMBP-UHFFFAOYSA-N

> <FORMULA>
C34H29NO9

> <MOLECULAR_WEIGHT>
595.604

> <EXACT_MASS>
595.184231518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
63.239160848851114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}phenyl)-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.865243166000001

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.572556665654732

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.800426365283923

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6003030684277261

> <JCHEM_POLAR_SURFACE_AREA>
143.78

> <JCHEM_REFRACTIVITY>
164.59519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}phenyl)-1,5-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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   -3.4202    2.5727    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    1.4701    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1435   -0.6420   -3.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8077   -5.5933   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -5.1247   -3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4365   -0.6986    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    0.1316    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    1.9509   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    3.8483   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5075    1.3061    4.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.696   4.817   0.812  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.362   3.612   0.163  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.241   2.535   0.267  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.420   2.573   0.963  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.271   1.470   1.044  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.448   1.542   1.751  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.794   2.749   2.401  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.861   0.331   0.383  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.708  -0.797   0.455  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.870  -0.706   1.160  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.293  -1.938  -0.207  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.049  -3.089  -0.195  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.149  -3.172   0.410  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.549  -4.186  -0.889  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.351  -4.141  -1.565  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.865  -5.363  -2.297  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.665  -3.027  -1.550  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.090  -1.957  -0.909  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.257  -0.845  -0.979  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.999  -0.916  -1.721  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.182  -1.294  -1.103  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.370  -1.357  -1.796  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.637  -1.723  -1.189  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.142  -1.268  -0.073  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.590  -0.261   0.890  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.551   0.876   1.050  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.485   1.940   0.179  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.342   3.020   0.278  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.297   3.071   1.255  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.181   4.147   1.386  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.383   2.007   2.148  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.345   2.086   3.113  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.580   1.116   4.105  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.515   0.946   2.024  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.460  -1.904   0.178  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.683  -2.813  -0.912  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.553  -2.697  -1.769  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.449  -3.365  -2.831  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.311  -1.018  -3.155  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.144  -0.642  -3.777  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.030  -0.587  -3.060  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.233  -0.202  -3.684  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.686   0.284  -0.314  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.841   1.380  -0.394  0.00  0.00           C+0
HETATM   45  H   UNK     0      -2.109   4.655   1.842  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.339   5.477   0.197  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.722   5.392   0.905  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.700   3.500   1.468  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.216   2.834   3.364  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.708   3.640   1.781  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.884   2.637   2.666  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.552  -1.357   1.316  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.144  -5.092  -0.880  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.547  -6.200  -2.080  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.808  -5.593  -2.014  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.916  -5.125  -3.370  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.129  -1.553  -0.055  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.437  -0.699   1.895  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.595   0.132   0.550  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.741   1.951  -0.621  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.275   3.848  -0.416  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.088   4.898   0.723  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.508   1.306   4.658  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.589   0.079   3.685  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.728   1.190   4.832  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.575   0.106   2.720  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.264  -1.140   0.226  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.389  -2.437   1.170  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.524  -3.422  -1.017  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.235  -1.062  -3.718  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.112  -0.380  -4.838  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.098  -0.160  -3.164  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.913   1.345  -0.943  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   49   50   51                                             
CONECT    8    5    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   52                                                       
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   53                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   54   55   56                                             
CONECT   17   15   18                                                       
CONECT   18   17   19   11                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   58   59                                             
CONECT   26   25   27   34                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   61                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   62                                                       
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   63   64   65                                             
CONECT   34   31   26   66                                                  
CONECT   35   24   36   67   68                                             
CONECT   36   35   37   69                                                  
CONECT   37   36   38   23                                                  
CONECT   38   37                                                            
CONECT   39   22   40   70                                                  
CONECT   40   39   41   71                                                  
CONECT   41   40   42   20                                                  
CONECT   42   41   72                                                       
CONECT   43   19   44    8                                                  
CONECT   44   43    3   73                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   21                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   42                                                            
CONECT   73   44                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
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   -2.9162   -5.1247   -3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -1.5534   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.6986    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    0.1316    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    1.9509   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    3.8483   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    4.8980    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075    1.3061    4.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887    0.0789    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.1900    4.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    0.1064    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -1.1396    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -2.4374    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241   -3.4219   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.0621   -3.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -0.3804   -4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -0.1602   -3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.3453   -0.9430 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 24 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 22 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 19 43  1  0
 43 44  2  0
 44  3  1  0
 43  8  1  0
 18 11  1  0
 41 20  1  0
 37 23  1  0
 34 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 10 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 21 57  1  0
 25 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
 44 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₂₉NO₉

Average Mass

595.6040 Da

Monoisotopic Mass

595.18423 Da

IUPAC Name

4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}phenyl)-2,5-dihydro-1H-pyrrol-2-one

Traditional Name

4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}phenyl)-1,5-dihydropyrrol-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C2=C1)C1=C(O)C=CC(=C1)C1=C(CC2=CC(OC)=C(O)C=C2)CNC1=O

InChI Identifier

InChI=1S/C34H29NO9/c1-16-9-25(38)31-32(39)30-22(13-20(41-2)14-27(30)43-4)29(33(31)44-16)21-12-18(6-8-23(21)36)28-19(15-35-34(28)40)10-17-5-7-24(37)26(11-17)42-3/h5-9,11-14,36-37,39H,10,15H2,1-4H3,(H,35,40)

InChI Key

PXVHMBYUIBUMBP-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	NPAtlas	25944531

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
1-naphthol
Chromone
1-benzopyran
Naphthalene
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Cyclic carboximidic acid
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	4.33	ALOGPS
logP	4.87	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.8	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	143.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.6 m³·mol⁻¹	ChemAxon
Polarizability	63.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017032

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Carbonarin J (NP0014143)

MOL for NP0014143 (Carbonarin J)

3D MOL for NP0014143 (Carbonarin J)

3D SDF for NP0014143 (Carbonarin J)

3D-SDF for NP0014143 (Carbonarin J)

PDB for NP0014143 (Carbonarin J)

3D PDB for NP0014143 (Carbonarin J)

SMILES for NP0014143 (Carbonarin J)

INCHI for NP0014143 (Carbonarin J)

Structure for NP0014143 (Carbonarin J)

3D Structure for NP0014143 (Carbonarin J)