NP-MRD: Showing NP-Card for Averantin (NP0021788)

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Record Information

Version

2.0

Created at

2021-01-06 07:03:15 UTC

Updated at

2021-07-15 17:37:17 UTC

NP-MRD ID

NP0021788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Averantin

Provided By

NPAtlas

Description

Averantin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Averantin is found in Aspergillus parasiticus. Averantin was first documented in 1966 (PMID: 5948685). Based on a literature review a small amount of articles have been published on averantin (PMID: 25611347) (PMID: 33373758) (PMID: 25103412) (PMID: 25022791).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

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     RDKit          3D

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  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  6  0  0  0
  7 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 15 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021788

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1

> <INCHI_KEY>
WGPOPPKSQRZUTP-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.66269729574138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
4.509898435333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.853908557064732

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181281724285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3252922705913344

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
98.63629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,8-tetrahydroxy-2-[(1S)-1-hydroxyhexyl]anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.2525   -0.0647    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    0.1758    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -0.5830    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.3821   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    1.0735   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.2519   -1.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3831    0.7181   -2.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.8890   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    0.8395   -2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.1590   -3.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.4724   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.1439   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    0.1785   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.5449   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.5761    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.1862    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.1714    2.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.5742    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.9196    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.9353    3.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -1.2821    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -1.3010    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726   -1.6626    1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360   -0.9525    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.5982    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -0.2373   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.2423   -2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -0.8364    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538    0.8878    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.3865    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    1.2652    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8275   -0.1881   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.6523    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.2363    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -1.0939   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -0.6735   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    1.6362    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.5254   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    2.3795   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.3202   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    1.4649   -4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.4512   -3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.4138    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -0.7328    3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -1.5552    3.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835   -0.9602    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.9590   -0.7636 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 14  8  1  0
 25 18  1  0
 26 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
 10 41  1  0
 11 42  1  0
 15 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  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      -6.253  -0.065   1.767  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.340   0.176   0.588  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.037  -0.583   0.802  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.083  -0.382  -0.361  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.722   1.073  -0.544  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.762   1.252  -1.669  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.383   0.718  -2.827  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.393   0.889  -1.548  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.467   0.840  -2.600  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.060   1.159  -3.865  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.802   0.472  -2.466  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.303   0.144  -1.247  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.482   0.179  -0.151  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.150   0.545  -0.283  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.638   0.576   0.819  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.083  -0.186   1.125  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.378  -0.171   2.158  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.509  -0.574   1.226  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.069  -0.920   2.438  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.388  -0.935   3.618  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.439  -1.282   2.464  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.214  -1.301   1.344  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.573  -1.663   1.381  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.636  -0.953   0.144  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.306  -0.598   0.105  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.724  -0.237  -1.177  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.412  -0.242  -2.244  0.00  0.00           O+0
HETATM   28  H   UNK     0      -5.796  -0.836   2.440  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.354   0.888   2.323  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.268  -0.387   1.457  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.165   1.265   0.493  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.827  -0.188  -0.354  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.286  -1.652   0.944  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.552  -0.236   1.732  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.283  -1.094  -0.276  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.640  -0.674  -1.315  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.542   1.636   0.367  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.720   1.525  -0.903  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.782   2.380  -1.913  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.059   1.320  -3.194  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.840   1.465  -4.103  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.439   0.451  -3.353  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.587   0.414   1.753  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.485  -0.733   3.826  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.877  -1.555   3.427  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.284  -0.960   1.532  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.231  -0.959  -0.764  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31   32                                             
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    6   37   38                                             
CONECT    6    5    7    8   39                                             
CONECT    7    6   40                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   41                                                       
CONECT   11    9   12   42                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   43                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   44                                                       
CONECT   21   19   22   45                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   46                                                       
CONECT   24   22   25   47                                                  
CONECT   25   24   26   18                                                  
CONECT   26   25   27   12                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   15                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -6.2525   -0.0647    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    0.1758    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -0.5830    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.3821   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    1.0735   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.2519   -1.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3831    0.7181   -2.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.8890   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    0.8395   -2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.1590   -3.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.4724   -2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.1439   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    0.1785   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.5449   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.5761    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.1862    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.1714    2.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.5742    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -0.9196    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.9353    3.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   -1.2821    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -1.3010    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726   -1.6626    1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360   -0.9525    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.5982    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -0.2373   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -0.2423   -2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -0.8364    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538    0.8878    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.3865    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    1.2652    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8275   -0.1881   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.6523    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.2363    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -1.0939   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -0.6735   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    1.6362    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.5254   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    2.3795   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.3202   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    1.4649   -4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.4512   -3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.4138    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -0.7328    3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -1.5552    3.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835   -0.9602    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.9590   -0.7636 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 14  8  1  0
 25 18  1  0
 26 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
 10 41  1  0
 11 42  1  0
 15 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,3,6,8-Tetrahydroxy-2-(1-hydroxyhexyl)anthraquinone	ChEBI
2-(1-Hydroxyhexyl)-1,3,6,8-tetrahydroxyanthraquinone	ChEBI

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3

InChI Key

WGPOPPKSQRZUTP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus parasiticus	NPAtlas	5948685

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These 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
Fatty alcohol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Alcohol
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

averantin (CHEBI:71534 )

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	2.95	ALOGPS
logP	4.51	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.64 m³·mol⁻¹	ChemAxon
Polarizability	38.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014104

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20720

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

64522

Good Scents ID

Not Available

References

General References

Tatsuda D, Momose I, Someno T, Sawa R, Kubota Y, Iijima M, Kunisada T, Watanabe T, Shibasaki M, Nomoto A: Quinofuracins A-E, produced by the fungus Staphylotrichum boninense PF1444, show p53-dependent growth suppression. J Nat Prod. 2015 Feb 27;78(2):188-95. doi: 10.1021/np500581m. Epub 2015 Jan 22. [PubMed:25611347 ]
Birkinshaw JH, Roberts JC, Roffey P: Studies in mycological chemistry. XIX. "Product B" (averantin) [1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthraquinone], a pigment from Aspergillus versicolor (Vuillemin) Tiraboschi. J Chem Soc Perkin 1. 1966;9:855-7. doi: 10.1039/j39660000855. [PubMed:5948685 ]
Liang X, Huang ZH, Ma X, Zheng ZH, Zhang XX, Lu XH, Qi SH: Mycotoxins as inhibitors of protein tyrosine phosphatases from the deep-sea-derived fungus Aspergillus puniceus SCSIO z021. Bioorg Chem. 2021 Feb;107:104571. doi: 10.1016/j.bioorg.2020.104571. Epub 2020 Dec 19. [PubMed:33373758 ]
Li H, Wei J, Pan SY, Gao JM, Tian JM: Antifungal, phytotoxic and toxic metabolites produced by Penicillium purpurogenum. Nat Prod Res. 2014;28(24):2358-61. doi: 10.1080/14786419.2014.940586. Epub 2014 Aug 7. [PubMed:25103412 ]
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 Averantin (NP0021788)

MOL for NP0021788 (Averantin)

3D MOL for NP0021788 (Averantin)

3D SDF for NP0021788 (Averantin)

3D-SDF for NP0021788 (Averantin)

PDB for NP0021788 (Averantin)

3D PDB for NP0021788 (Averantin)

SMILES for NP0021788 (Averantin)

INCHI for NP0021788 (Averantin)

Structure for NP0021788 (Averantin)

3D Structure for NP0021788 (Averantin)