NP-MRD: Showing NP-Card for (1'S)-7-chloroaverantin-1'-butyl ether (NP0010884)

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Record Information

Version

2.0

Created at

2021-01-05 20:41:30 UTC

Updated at

2021-07-15 17:07:21 UTC

NP-MRD ID

NP0010884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'S)-7-chloroaverantin-1'-butyl ether

Provided By

NPAtlas

Description

2-[(1S)-1-butoxyhexyl]-7-chloro-1,3,6,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. (1'S)-7-chloroaverantin-1'-butyl ether is found in Aspergillus sp. SCSIO F063. Based on a literature review very few articles have been published on 2-[(1S)-1-butoxyhexyl]-7-chloro-1,3,6,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107423D          

 59 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242107423D          

 59 61  0  0  0  0            999 V2000
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    5.4001   -1.8515    3.9212 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
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  4  5  1  0  0  0  0
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  6 12  1  0  0  0  0
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 18 12  1  0  0  0  0
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  1 33  1  0  0  0  0
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  1 35  1  0  0  0  0
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  6 44  1  6  0  0  0
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 19 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C3=C(O[H])C(=C(O[H])C([H])=C3C2=O)[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClO7/c1-3-5-7-8-16(32-9-6-4-2)19-14(26)10-12-17(23(19)30)22(29)18-13(21(12)28)11-15(27)20(25)24(18)31/h10-11,16,26-27,30-31H,3-9H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
RUYISUBUASQYBJ-INIZCTEOSA-N

> <FORMULA>
C24H27ClO7

> <MOLECULAR_WEIGHT>
462.92

> <EXACT_MASS>
462.1445309

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87313722068127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S)-1-butoxyhexyl]-7-chloro-1,3,6,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
7.080968629999999

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.869419857317563

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.931552808691115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.177236731473419

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
122.06589999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S)-1-butoxyhexyl]-7-chloro-1,3,6,8-tetrahydroxyanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 23 31  1  0
 31 32  2  0
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 29 22  1  0
 31 16  1  0
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  4 40  1  0
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 14 54  1  0
 15 55  1  0
 19 56  1  0
 24 57  1  0
 26 58  1  0
 30 59  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      -3.473   4.004   2.678  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.935   3.794   1.296  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.988   2.385   0.812  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.181   1.429   1.682  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.307   0.018   1.165  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.796  -0.162  -0.258  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.014  -1.558  -0.515  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.893  -2.000  -1.380  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.600  -1.597  -2.802  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.589  -2.211  -3.809  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.530  -3.700  -3.680  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.383   0.110  -0.456  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.101   0.633  -1.645  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.786   1.051  -2.520  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.484   0.725  -1.894  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.356   0.280  -0.909  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.922  -0.239   0.278  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.539  -0.325   0.507  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.076  -0.840   1.677  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.881  -0.702   1.292  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.522  -1.183   2.390  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.338  -0.613   1.043  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.731  -0.084  -0.167  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.105   0.016  -0.387  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.011  -0.397   0.568  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.386  -0.277   0.304  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.627  -0.924   1.774  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       7.765  -1.453   2.997  0.00  0.00          Cl+0
HETATM   29  C   UNK     0       5.245  -1.024   1.992  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.778  -1.547   3.190  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.799   0.378  -1.182  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.162   0.858  -2.279  0.00  0.00           O+0
HETATM   33  H   UNK     0      -3.784   3.038   3.157  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.411   4.593   2.613  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.810   4.615   3.344  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.927   4.271   1.247  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.565   4.418   0.594  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.657   2.324  -0.250  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.071   2.070   0.829  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.130   1.815   1.645  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.598   1.517   2.709  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.447  -0.083   1.007  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.100  -0.782   1.855  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.430   0.375  -0.930  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.962  -1.631  -1.208  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.928  -3.136  -1.350  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.568  -1.714  -3.125  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.845  -0.485  -2.930  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.193  -1.942  -4.842  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.589  -1.801  -3.712  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.984  -4.168  -4.587  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.476  -4.020  -3.587  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.064  -4.061  -2.764  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.460   1.321  -3.070  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.820   1.122  -2.829  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.374  -1.210   2.494  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.404   0.428  -1.355  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.650   0.130  -0.576  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.400  -1.851   3.921  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7   12   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   51   52   53                                             
CONECT   12    6   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   54                                                       
CONECT   15   13   16   55                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18   56                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   58                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   22                                                  
CONECT   30   29   59                                                       
CONECT   31   23   32   16                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   19                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
   -3.4728    4.0042    2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    3.7939    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    2.3847    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.4294    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    0.0178    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.1619   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0136   -1.5576   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.9995   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.5975   -2.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -2.2106   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -3.7001   -3.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.1104   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.6331   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.0508   -2.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.7248   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.2797   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -0.2392    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -0.3252    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -0.8403    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.7018    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.1825    2.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376   -0.6128    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -0.0844   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    0.0155   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0110   -0.3969    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858   -0.2771    0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265   -0.9239    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -1.4531    2.9974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.0238    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -1.5469    3.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    0.3780   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    0.8580   -2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    3.0384    3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    4.5928    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    4.6148    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    4.2714    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    4.4175    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.3241   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.0703    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    1.8150    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5170    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -0.0825    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -0.7816    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    0.3749   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -1.6307   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -3.1365   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.7144   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.4848   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -1.9417   -4.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -1.8012   -3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -4.1677   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -4.0198   -3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -4.0605   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    1.3211   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    1.1223   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.2103    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.4278   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499    0.1303   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.8515    3.9212 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 23 31  1  0
 31 32  2  0
 18 12  1  0
 29 22  1  0
 31 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  6
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 14 54  1  0
 15 55  1  0
 19 56  1  0
 24 57  1  0
 26 58  1  0
 30 59  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇ClO₇

Average Mass

462.9200 Da

Monoisotopic Mass

462.14453 Da

IUPAC Name

2-[(1S)-1-butoxyhexyl]-7-chloro-1,3,6,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-[(1S)-1-butoxyhexyl]-7-chloro-1,3,6,8-tetrahydroxyanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](OCCCC)C1=C(O)C=C2C(=O)C3=CC(O)=C(Cl)C(O)=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C24H27ClO7/c1-3-5-7-8-16(32-9-6-4-2)19-14(26)10-12-17(23(19)30)22(29)18-13(21(12)28)11-15(27)20(25)24(18)31/h10-11,16,26-27,30-31H,3-9H2,1-2H3/t16-/m0/s1

InChI Key

RUYISUBUASQYBJ-INIZCTEOSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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 sp. SCSIO F063	NPAtlas	22703109

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Aryl ketone
2-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Aryl halide
Vinylogous acid
Ketone
Dialkyl ether
Polyol
Ether
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.02	ALOGPS
logP	7.08	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.93	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.07 m³·mol⁻¹	ChemAxon
Polarizability	48.87 Å³	ChemAxon
Number of Rings	3	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

NPA018970

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28515199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60199740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (1'S)-7-chloroaverantin-1'-butyl ether (NP0010884)

MOL for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

3D MOL for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

3D SDF for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

3D-SDF for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

PDB for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

3D PDB for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

SMILES for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

INCHI for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

Structure for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)

3D Structure for NP0010884 ((1'S)-7-chloroaverantin-1'-butyl ether)