NP-MRD: Showing NP-Card for averantin-1'-butyl ether (NP0036877)

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Record Information

Version

2.0

Created at

2021-06-20 19:56:09 UTC

Updated at

2021-06-30 00:08:46 UTC

NP-MRD ID

NP0036877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

averantin-1'-butyl ether

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2071291 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. averantin-1'-butyl ether is found in Aspergillus sp. SCSIO F063. averantin-1'-butyl ether was first documented in 2012 (Huang, H., et al.). Based on a literature review very few articles have been published on CHEMBL2071291.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121563D          

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  Mrv1652306202121563D          

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    3.4309    1.4010    2.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    1.0099    3.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.1942    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2074   -3.8383    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -2.4278    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7875   -4.1235    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -1.7955    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1494   -3.6624    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -3.8063   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0035   -2.4377   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -0.3266   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.1722   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.2915   -4.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -0.6781   -5.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.6482   -5.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5629   -1.2527   -6.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -3.1074   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -1.0785    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    1.4410    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    4.3220    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    6.2618    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    6.4248    5.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    3.2124    4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 23 24  1  0  0  0  0
 22 20  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 16  1  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 25  2  0  0  0  0
 12  6  1  0  0  0  0
 17 16  1  0  0  0  0
  6  5  1  0  0  0  0
 22 29  2  0  0  0  0
  5  4  1  0  0  0  0
 16 15  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 15 13  1  0  0  0  0
  2  1  1  0  0  0  0
 26 28  2  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
 12 18  1  0  0  0  0
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 18 17  2  0  0  0  0
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 14 53  1  0  0  0  0
  6 43  1  6  0  0  0
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  4 39  1  0  0  0  0
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  3 38  1  0  0  0  0
  2 35  1  0  0  0  0
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  1 32  1  0  0  0  0
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 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036877

> <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])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-3-5-7-8-18(31-9-6-4-2)21-17(27)12-15-20(24(21)30)23(29)19-14(22(15)28)10-13(25)11-16(19)26/h10-12,18,25-27,30H,3-9H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
HSMFYICJNKZPHP-SFHVURJKSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.481

> <EXACT_MASS>
428.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.31691267994262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
6.476923953666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.458307336054025

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.773514252355345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1772356703256905

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
117.26109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S)-1-butoxyhexyl]-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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    1.2422    4.4633    2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    4.9841    2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2178    4.8153    4.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    5.5757    5.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7854   -1.1722   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.2915   -4.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -0.6781   -5.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5629   -1.2527   -6.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -3.1074   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3860    4.3220    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    6.2618    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    6.4248    5.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    3.2124    4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 23 24  1  0
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 22 29  2  0
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 16 15  2  0
  4  3  1  0
  3  2  1  0
 15 13  1  0
  2  1  1  0
 26 28  2  0
  6  7  1  0
 13 12  2  0
  7  8  1  0
 28 29  1  0
  8  9  1  0
 12 18  1  0
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 18 17  2  0
 10 11  1  0
 25 57  1  0
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  2 35  1  0
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 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.206  -2.117   3.557  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.625  -2.995   2.388  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.446  -3.550   1.586  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.638  -2.466   0.868  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.535  -3.080   0.002  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.254  -2.049  -0.828  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.131  -2.813  -1.687  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.050  -2.452  -3.070  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.752  -1.124  -3.351  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.728  -0.722  -4.825  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.536  -1.648  -5.721  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.105  -1.137   0.041  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.350  -1.541   0.547  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.903  -2.751   0.233  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.101  -0.724   1.389  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.623   0.542   1.736  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.397   0.983   1.242  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.644   0.143   0.398  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.572   0.536  -0.107  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.904   2.323   1.616  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.178   2.720   1.185  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.700   3.188   2.505  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.242   4.463   2.868  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.052   4.984   2.436  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.998   5.279   3.709  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.218   4.815   4.187  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.992   5.576   5.011  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.689   3.554   3.838  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.926   2.738   2.993  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.431   1.401   2.625  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.510   1.010   3.053  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.728  -1.194   3.216  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.083  -1.836   4.149  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.509  -2.646   4.216  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.207  -3.838   2.777  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.292  -2.428   1.728  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.839  -4.255   0.844  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.788  -4.123   2.250  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.192  -1.796   1.610  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.307  -1.866   0.240  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.149  -3.662   0.633  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.983  -3.806  -0.689  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.448  -1.473  -1.442  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.547  -3.258  -3.619  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.004  -2.438  -3.395  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.272  -0.327  -2.773  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.785  -1.172  -2.987  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.137   0.292  -4.915  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.693  -0.678  -5.183  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.096  -2.648  -5.766  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.567  -1.738  -5.365  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.563  -1.253  -6.742  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.406  -3.107  -0.536  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.060  -1.079   1.762  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.776   1.441   0.221  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.386   4.322   1.856  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.621   6.262   3.976  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.547   6.425   5.174  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.648   3.212   4.224  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35   36                                             
CONECT    3    4    2   37   38                                             
CONECT    4    5    3   39   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6   12    5    7   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   44   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   50   51   52                                             
CONECT   12    6   13   18                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13   53                                                       
CONECT   15   16   13   54                                                  
CONECT   16   30   17   15                                                  
CONECT   17   20   16   18                                                  
CONECT   18   19   12   17                                                  
CONECT   19   18   55                                                       
CONECT   20   22   21   17                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   24   22   25                                                  
CONECT   24   23   56                                                       
CONECT   25   26   23   57                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   58                                                       
CONECT   28   26   29   59                                                  
CONECT   29   30   22   28                                                  
CONECT   30   29   31   16                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   19                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
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
   -3.2058   -2.1172    3.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -2.9947    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -3.5499    1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -2.4655    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -3.0796    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -2.0493   -0.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1315   -2.8125   -1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -2.4521   -3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -1.1242   -3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.7219   -4.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -1.6477   -5.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -1.1368    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502   -1.5405    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -2.7512    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -0.7237    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    0.5416    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.9825    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.1434    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    0.5361   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.3226    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    2.7202    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    3.1883    2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    4.4633    2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    4.9841    2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    5.2789    3.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    4.8153    4.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    5.5757    5.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    3.5544    3.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    2.7382    2.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.4010    2.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    1.0099    3.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.1942    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.8358    4.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -2.6457    4.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -3.8383    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -2.4278    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -4.2555    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -4.1235    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -1.7955    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.8660    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -3.6624    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -3.8063   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -1.4728   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -3.2577   -3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -2.4377   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -0.3266   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.1722   -2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.2915   -4.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -0.6781   -5.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.6482   -5.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.7375   -5.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.2527   -6.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -3.1074   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -1.0785    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    1.4410    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    4.3220    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    6.2618    3.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    6.4248    5.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    3.2124    4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 23 24  1  0
 22 20  1  0
 26 27  1  0
 29 30  1  0
 30 31  2  0
 30 16  1  0
 20 21  2  0
 17 20  1  0
 18 19  1  0
 22 23  1  0
 13 14  1  0
 23 25  2  0
 12  6  1  0
 17 16  1  0
  6  5  1  0
 22 29  2  0
  5  4  1  0
 16 15  2  0
  4  3  1  0
  3  2  1  0
 15 13  1  0
  2  1  1  0
 26 28  2  0
  6  7  1  0
 13 12  2  0
  7  8  1  0
 28 29  1  0
  8  9  1  0
 12 18  1  0
  9 10  1  0
 18 17  2  0
 10 11  1  0
 25 57  1  0
 28 59  1  0
 15 54  1  0
 24 56  1  0
 27 58  1  0
 19 55  1  0
 14 53  1  0
  6 43  1  6
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
  3 37  1  0
  3 38  1  0
  2 35  1  0
  2 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₇

Average Mass

428.4810 Da

Monoisotopic Mass

428.18350 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

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])=C1[H]

InChI Identifier

InChI=1S/C24H28O7/c1-3-5-7-8-18(31-9-6-4-2)21-17(27)12-15-20(24(21)30)23(29)19-14(22(15)28)10-13(25)11-16(19)26/h10-12,18,25-27,30H,3-9H2,1-2H3/t18-/m0/s1

InChI Key

HSMFYICJNKZPHP-SFHVURJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. SCSIO F063	JEOL database	Huang, H., et al, J. Nat. Prod. 75, 1346 (2012)

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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.39	ALOGPS
logP	6.48	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.77	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.26 m³·mol⁻¹	ChemAxon
Polarizability	46.32 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28514166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70688904

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, H., et al. (2012). Huang, H., et al, J. Nat. Prod. 75, 1346 (2012). J. Nat. Prod..

Showing NP-Card for averantin-1'-butyl ether (NP0036877)

MOL for NP0036877 (averantin-1'-butyl ether)

3D MOL for NP0036877 (averantin-1'-butyl ether)

3D SDF for NP0036877 (averantin-1'-butyl ether)

3D-SDF for NP0036877 (averantin-1'-butyl ether)

PDB for NP0036877 (averantin-1'-butyl ether)

3D PDB for NP0036877 (averantin-1'-butyl ether)

SMILES for NP0036877 (averantin-1'-butyl ether)

INCHI for NP0036877 (averantin-1'-butyl ether)

Structure for NP0036877 (averantin-1'-butyl ether)

3D Structure for NP0036877 (averantin-1'-butyl ether)