NP-MRD: Showing NP-Card for Xanthoradone A (NP0008618)

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Record Information

Version

2.0

Created at

2020-12-09 06:09:48 UTC

Updated at

2021-07-15 17:00:56 UTC

NP-MRD ID

NP0008618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xanthoradone A

Provided By

NPAtlas

Description

Xanthoradone A is found in Penicillium and Talaromyces radicus. Xanthoradone A was first documented in 2021 (PMID: 33648402). Based on a literature review very few articles have been published on Xanthoradone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106113D          

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  Mrv1652306242106113D          

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   -2.2533    1.0818   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.1330   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940    0.1740    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662   -0.8424    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7619    1.1034    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2459    3.4942   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -2.0672    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7841    1.6276   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    1.9049    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.2304   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -1.8341   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    3.0796   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 12 33  2  0  0  0  0
 33 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35  3  1  0  0  0  0
 33  7  1  0  0  0  0
 25 13  1  0  0  0  0
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  1 37  1  0  0  0  0
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  1 39  1  0  0  0  0
  4 40  1  0  0  0  0
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 16 45  1  0  0  0  0
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 31 53  1  0  0  0  0
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 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C2=C([H])C2=C([H])C(OC([H])([H])[H])=C(C(O[H])=C12)C1=C(O[H])C2=C(C([H])=C1C([H])([H])[H])C(=O)C(OC([H])([H])[H])=C([H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O9/c1-10-5-14-21(15(28)9-17(35-4)23(14)29)24(30)18(10)22-16(34-3)8-13-7-12-6-11(2)36-27(33)20(12)25(31)19(13)26(22)32/h5,7-9,11,30-32H,6H2,1-4H3/t11-/m1/s1

> <INCHI_KEY>
RCENFKWKCMTSHR-LLVKDONJSA-N

> <FORMULA>
C27H22O9

> <MOLECULAR_WEIGHT>
490.464

> <EXACT_MASS>
490.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.46796471204648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.730184431

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.2057541583918

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.424649184656329

> <JCHEM_PKA_STRONGEST_BASIC>
-4.598567282793782

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
131.689

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3H,4H-naphtho[2,3-c]pyran-8-yl]-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    0.1949    0.1304    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6017    3.0796   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 22 24  1  0
 24 25  2  0
 25 26  1  0
 21 27  1  0
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 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 12 33  2  0
 33 34  1  0
  8 35  1  0
 35 36  2  0
 35  3  1  0
 33  7  1  0
 25 13  1  0
 24 18  1  0
 32 20  1  0
  1 37  1  0
  1 38  1  0
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 16 45  1  0
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 30 52  1  1
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 34 58  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      -8.730   0.851  -0.290  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.855   1.581   0.550  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.467   1.450   0.351  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.769   2.516   0.032  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.308   2.431  -0.188  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.699   3.499  -0.493  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.626   1.156  -0.051  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.360   0.040   0.284  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.745  -1.216   0.427  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.388  -1.276   0.220  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.698  -2.582   0.361  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.638  -0.175  -0.115  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.208  -0.311  -0.319  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.270  -0.600  -1.578  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.652  -0.749  -2.604  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.162  -1.045  -3.898  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.642  -0.736  -1.804  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.535  -0.583  -0.765  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.910  -0.722  -1.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.824  -0.577   0.004  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.350  -0.290   1.255  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.978  -0.140   1.547  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.614   0.143   2.814  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.073  -0.293   0.507  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.699  -0.159   0.721  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.195   0.130   1.973  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.320  -0.133   2.335  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.909   0.130   3.492  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.667  -0.281   2.042  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.182  -0.181   0.730  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.494   1.286   0.418  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.265  -0.735  -0.305  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.253   1.082  -0.258  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.451   2.133  -0.591  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.794   0.174   0.490  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.466  -0.842   0.795  0.00  0.00           O+0
HETATM   37  H   UNK     0      -9.762   1.103   0.042  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.536   1.103  -1.345  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.515  -0.231  -0.166  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.246   3.494  -0.080  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.347  -2.067   0.689  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.634  -2.451   0.650  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.186  -3.133   1.199  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.817  -3.222  -0.536  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.620  -0.286  -4.194  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.373  -2.031  -3.875  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.963  -1.067  -4.657  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.009  -0.962  -2.793  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.215  -0.947  -2.008  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.831   0.296   3.313  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.799   0.221   2.094  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.133  -0.753   0.709  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.513   1.408   0.008  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.784   1.628  -0.360  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.410   1.905   1.348  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.423  -0.230  -1.298  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.439  -1.834  -0.480  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.602   3.080  -0.750  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   33                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   42   43   44                                             
CONECT   12   10   13   33                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   45   46   47                                             
CONECT   17   14   18   48                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   49                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   50                                                       
CONECT   24   22   25   18                                                  
CONECT   25   24   26   13                                                  
CONECT   26   25   51                                                       
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   52                                             
CONECT   31   30   53   54   55                                             
CONECT   32   30   20   56   57                                             
CONECT   33   12   34    7                                                  
CONECT   34   33   58                                                       
CONECT   35    8   36    3                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   31                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
   -8.7302    0.8506   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548    1.5814    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    1.4497    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    2.5164    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    2.4312   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992    3.4992   -0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.1556   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    0.0399    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -1.2155    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.2756    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -2.5817    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -0.1751   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -0.3112   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.5996   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.7485   -2.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.0451   -3.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -0.7362   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.5829   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.7215   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.5768    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -0.2901    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.1400    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.1427    2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -0.2928    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -0.1585    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.1304    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -0.1329    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    0.1304    3.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -0.2809    2.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -0.1813    0.7297 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4940    1.2862    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.7354   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    1.0818   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.1330   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940    0.1740    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662   -0.8424    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7619    1.1034    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356    1.1029   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154   -0.2312   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459    3.4942   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -2.0672    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -2.4514    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -3.1326    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -3.2224   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -0.2864   -4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -2.0312   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -1.0667   -4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.9624   -2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.9474   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.2964    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.2206    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -0.7532    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    1.4083    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    1.6276   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105    1.9049    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.2304   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -1.8341   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    3.0796   -0.7502 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 12 33  2  0
 33 34  1  0
  8 35  1  0
 35 36  2  0
 35  3  1  0
 33  7  1  0
 25 13  1  0
 24 18  1  0
 32 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 23 50  1  0
 26 51  1  0
 30 52  1  1
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 34 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₂₂O₉

Average Mass

490.4640 Da

Monoisotopic Mass

490.12638 Da

IUPAC Name

6-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

6-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3H,4H-naphtho[2,3-c]pyran-8-yl]-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C(=C(C)C=C2C1=O)C1=C(O)C2=C(O)C3=C(C[C@@H](C)OC3=O)C=C2C=C1OC

InChI Identifier

InChI=1S/C27H22O9/c1-10-5-14-21(15(28)9-17(35-4)23(14)29)24(30)18(10)22-16(34-3)8-13-7-12-6-11(2)36-27(33)20(12)25(31)19(13)26(22)32/h5,7-9,11,30-32H,6H2,1-4H3/t11-/m1/s1

InChI Key

RCENFKWKCMTSHR-LLVKDONJSA-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
Penicillium	NPAtlas	19629141
Talaromyces radicus	LOTUS Database	35616633

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	3.65	ALOGPS
logP	4.73	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.42	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.69 m³·mol⁻¹	ChemAxon
Polarizability	50.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003553

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44463420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang Y, Zhong Z, Zhao F, Zheng J, Zheng X, Zhang K, Huang H: Two new pyrone derivatives from the mangrove-derived endophytic fungus Aspergillus sydowii #2B. Nat Prod Res. 2021 Mar 1:1-7. doi: 10.1080/14786419.2021.1892673. [PubMed:33648402 ]

Showing NP-Card for Xanthoradone A (NP0008618)

MOL for NP0008618 (Xanthoradone A)

3D MOL for NP0008618 (Xanthoradone A)

3D SDF for NP0008618 (Xanthoradone A)

3D-SDF for NP0008618 (Xanthoradone A)

PDB for NP0008618 (Xanthoradone A)

3D PDB for NP0008618 (Xanthoradone A)

SMILES for NP0008618 (Xanthoradone A)

INCHI for NP0008618 (Xanthoradone A)

Structure for NP0008618 (Xanthoradone A)

3D Structure for NP0008618 (Xanthoradone A)