NP-MRD: Showing NP-Card for Averythrin (NP0004876)

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Record Information

Version

2.0

Created at

2020-12-09 02:17:01 UTC

Updated at

2021-07-15 16:50:24 UTC

NP-MRD ID

NP0004876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Averythrin

Provided By

NPAtlas

Description

Averythrin is found in Aspergillus versicolor. Averythrin was first documented in 1965 (PMID: 14324400). Based on a literature review very few articles have been published on Averythrin (PMID: 25022791).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118093D          

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   -6.1642   -0.0785    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6597   -0.0694    1.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2581   -0.7083    0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118093D          

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  5  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(O[H])C(\C([H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(O[H])C([H])=C3C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-2-3-4-5-6-11-14(22)9-13-17(19(11)25)20(26)16-12(18(13)24)7-10(21)8-15(16)23/h5-9,21-23,25H,2-4H2,1H3/b6-5+

> <INCHI_KEY>
RTXQNGWQTJTHCK-AATRIKPKSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57968155159435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-hex-1-en-1-yl]-1,3,6,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
5.4614878456666665

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.639369726802937

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.044673969540611

> <JCHEM_PKA_STRONGEST_BASIC>
-5.359813831710299

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
98.2374

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-hex-1-en-1-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.8467    0.6730    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642   -0.0785    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.0694    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.7083    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -0.6674    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -0.0395   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.0895   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    0.8165   -2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.3973   -2.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.9448   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.3833   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.3361   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -0.4839   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -1.1865    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.9301    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.5838    1.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.7713    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -1.3356    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -2.0568    2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -1.1342    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707   -0.4196   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.2220   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    0.1225   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.0480   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.5420   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.2106   -2.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773   -0.0726   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    1.4938    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    1.1543    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -1.1444    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    0.3616    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9762    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -0.6186    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105   -0.2175   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.7892    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.1716    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.4274   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    1.3812   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    1.5096   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -1.6738    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -2.3500    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -1.5566    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -0.9099   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.7001   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13  7  1  0
 24 17  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  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      -6.847   0.673   0.594  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.164  -0.079   1.702  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.660  -0.069   1.572  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.258  -0.708   0.273  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.742  -0.667   0.205  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.130  -0.040  -0.763  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.712   0.090  -0.967  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.307   0.817  -2.086  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.185   1.397  -2.975  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.053   0.945  -2.288  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.966   0.383  -1.429  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.584  -0.336  -0.322  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.220  -0.484  -0.090  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.171  -1.187   0.992  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.570  -0.930   0.587  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.217  -1.584   1.593  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.008  -0.771   0.337  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.948  -1.336   1.200  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.629  -2.057   2.310  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.302  -1.134   0.885  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.671  -0.420  -0.214  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.026  -0.222  -0.524  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.721   0.123  -1.044  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.379  -0.048  -0.776  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.406   0.542  -1.679  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.744   1.211  -2.708  0.00  0.00           O+0
HETATM   27  H   UNK     0      -7.177  -0.073  -0.157  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.250   1.494   0.176  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.772   1.154   1.023  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.502  -1.144   1.728  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.400   0.362   2.702  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.301   0.976   1.623  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.240  -0.619   2.421  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.710  -0.218  -0.592  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.507  -1.789   0.311  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.212  -1.172   0.977  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.851   0.427  -1.478  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.166   1.381  -2.946  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.391   1.510  -3.158  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.083  -1.674   1.740  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.835  -2.350   2.764  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.057  -1.557   1.531  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.481  -0.910  -1.119  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.975   0.700  -1.932  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   30   31                                             
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    6   36                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   38                                                       
CONECT   10    8   11   39                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   40                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   41                                                       
CONECT   20   18   21   42                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   43                                                       
CONECT   23   21   24   44                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24   26   11                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   14                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
   -6.8467    0.6730    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642   -0.0785    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -0.0694    1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.7083    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -0.6674    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -0.0395   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.0895   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    0.8165   -2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.3973   -2.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.9448   -2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.3833   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.3361   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -0.4839   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -1.1865    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.9301    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.5838    1.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076   -0.7713    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -1.3356    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -2.0568    2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -1.1342    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707   -0.4196   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.2220   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    0.1225   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.0480   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.5420   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.2106   -2.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773   -0.0726   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    1.4938    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    1.1543    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -1.1444    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002    0.3616    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9762    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -0.6186    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105   -0.2175   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -1.7892    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.1716    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    0.4274   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    1.3812   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    1.5096   -3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -1.6738    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -2.3500    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -1.5566    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -0.9099   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.7001   -1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13  7  1  0
 24 17  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 14 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

2-[(1E)-hex-1-en-1-yl]-1,3,6,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-[(1E)-hex-1-en-1-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CCCC\C=C\C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C20H18O6/c1-2-3-4-5-6-11-14(22)9-13-17(19(11)25)20(26)16-12(18(13)24)7-10(21)8-15(16)23/h5-9,21-23,25H,2-4H2,1H3/b6-5+

InChI Key

RTXQNGWQTJTHCK-AATRIKPKSA-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 versicolor	NPAtlas	14324400

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	3.88	ALOGPS
logP	5.46	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.24 m³·mol⁻¹	ChemAxon
Polarizability	37.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015028

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9286134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

ROBERTS JC, ROFFEY P: STUDIES IN MYCOLOGICAL CHEMISTRY. XVII. AVERYTHRIN, AN ANTHRAQUINONOID PIGMENT FROM ASPERGILLUS VERSICOLOR (VUILLEMIN) TIRABOSCHI. J Chem Soc. 1965 Jun;33:3666-72. doi: 10.1039/jr9650003666. [PubMed:14324400 ]
Liu K, Zheng Y, Miao C, Xiong Z, Xu L, Guan H, Yang Y, Zhao L: The antifungal metabolites obtained from the rhizospheric Aspergillus sp. YIM PH30001 against pathogenic fungi of Panax notoginseng. Nat Prod Res. 2014;28(24):2334-7. doi: 10.1080/14786419.2014.935941. Epub 2014 Jul 15. [PubMed:25022791 ]

Showing NP-Card for Averythrin (NP0004876)

MOL for NP0004876 (Averythrin)

3D MOL for NP0004876 (Averythrin)

3D SDF for NP0004876 (Averythrin)

3D-SDF for NP0004876 (Averythrin)

PDB for NP0004876 (Averythrin)

3D PDB for NP0004876 (Averythrin)

SMILES for NP0004876 (Averythrin)

INCHI for NP0004876 (Averythrin)

Structure for NP0004876 (Averythrin)

3D Structure for NP0004876 (Averythrin)