NP-MRD: Showing NP-Card for 1'-O-methylaverantin (NP0036875)

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Record Information

Version

2.0

Created at

2021-06-20 19:56:04 UTC

Updated at

2021-06-30 00:08:45 UTC

NP-MRD ID

NP0036875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1'-O-methylaverantin

Provided By

JEOL Database JEOL Logo

Description

1'-O-methylaverantin is found in Aspergillus sp. SCSIO F063. 1'-O-methylaverantin was first documented in 2012 (PMID: 22972319). Based on a literature review a small amount of articles have been published on Methylaverantin (PMID: 29174381) (PMID: 24686557).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121563D          

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     RDKit          3D

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 17 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
 10 11  1  0  0  0  0
 20 22  1  0  0  0  0
  9  6  1  0  0  0  0
 14 13  2  0  0  0  0
  6  5  1  0  0  0  0
 19 26  1  0  0  0  0
  5  4  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 12 10  2  0  0  0  0
  2  1  1  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  0  0  0  0
 22 48  1  0  0  0  0
 25 50  1  0  0  0  0
 12 45  1  0  0  0  0
 21 47  1  0  0  0  0
 24 49  1  0  0  0  0
 16 46  1  0  0  0  0
 11 44  1  0  0  0  0
  6 40  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(C([H])=C(O[H])C(=C3O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-3-4-5-6-15(28-2)18-14(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(22)8-13(16)23/h7-9,15,22-24,27H,3-6H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
RNOYIZPXILLZCR-HNNXBMFYSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36902559586374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
5.153024939

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.458351621143083

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.773612036629416

> <JCHEM_PKA_STRONGEST_BASIC>
-4.155384262270436

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
103.38749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1410    2.0085   -5.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.5462   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    0.3349   -4.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.7638   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.4227   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.9318   -0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7630    0.6682   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    1.6080    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.2085    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -1.0749    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.7195    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.7593    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.1611    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1171    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.7960    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.0539   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    0.7380    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    1.8662    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    0.0131    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    0.5909    2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    1.8392    1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.0974    2.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -1.3703    3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789   -2.0822    4.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -1.9603    3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.2647    2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.8951    2.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -3.0154    2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.4508   -4.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    2.1002   -6.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    2.5926   -5.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.0059   -4.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.1203   -6.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.8788   -4.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -0.7305   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.2607   -2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.8431   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.6618   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.8623   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    2.0163   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    1.3275    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    1.5920    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    2.6141    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -1.0606    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -2.7550    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.3431    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    2.2205    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    0.3718    3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9955   -1.5581    4.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -2.9583    3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
  9 15  2  0
 15 14  1  0
 22 23  2  0
 20 21  1  0
 19 17  1  0
 23 24  1  0
 26 27  1  0
 27 28  2  0
 27 13  1  0
 17 18  2  0
 14 17  1  0
 15 16  1  0
 19 20  2  0
 10 11  1  0
 20 22  1  0
  9  6  1  0
 14 13  2  0
  6  5  1  0
 19 26  1  0
  5  4  1  0
 13 12  1  0
  4  3  1  0
  3  2  1  0
 12 10  2  0
  2  1  1  0
 23 25  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
 22 48  1  0
 25 50  1  0
 12 45  1  0
 21 47  1  0
 24 49  1  0
 16 46  1  0
 11 44  1  0
  6 40  1  6
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 41  1  0
  8 42  1  0
  8 43  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      -0.141   2.009  -5.379  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.243   0.546  -5.214  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.492   0.335  -4.356  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.305   0.764  -2.898  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.541   0.423  -2.059  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.467   0.932  -0.607  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.763   0.668  -0.021  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.091   1.608   1.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.401   0.209   0.201  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.614  -1.075   0.728  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.814  -1.720   0.606  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.617  -1.759   1.418  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.630  -1.161   1.611  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.874   0.117   1.112  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.141   0.796   0.411  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.058   2.054  -0.104  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.197   0.738   1.323  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.421   1.866   0.885  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.252   0.013   2.054  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.513   0.591   2.259  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.849   1.839   1.806  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.509  -0.097   2.950  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.239  -1.370   3.439  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.179  -2.082   4.121  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.994  -1.960   3.246  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.997  -1.265   2.550  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.678  -1.895   2.349  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.456  -3.015   2.790  0.00  0.00           O+0
HETATM   29  H   UNK     0      -0.455   2.451  -4.429  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.978   2.100  -6.079  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.696   2.593  -5.774  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.602  -0.006  -4.785  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.428   0.120  -6.207  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.336   0.879  -4.797  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.752  -0.731  -4.386  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.423   0.261  -2.489  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.125   1.843  -2.847  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.711  -0.662  -2.075  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.429   0.862  -2.533  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.305   2.016  -0.620  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.059   1.327   1.422  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.344   1.592   1.800  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.174   2.614   0.579  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.478  -1.061   0.308  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.823  -2.755   1.808  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.975   2.343   0.105  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.073   2.220   1.338  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.477   0.372   3.096  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.995  -1.558   4.182  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.806  -2.958   3.638  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   32   33                                             
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5    6    4   38   39                                             
CONECT    6    9    5    7   40                                             
CONECT    7    6    8                                                       
CONECT    8    7   41   42   43                                             
CONECT    9   15    6   10                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10   44                                                       
CONECT   12   13   10   45                                                  
CONECT   13   27   14   12                                                  
CONECT   14   15   17   13                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   46                                                       
CONECT   17   19   18   14                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   47                                                       
CONECT   22   23   20   48                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   49                                                       
CONECT   25   26   23   50                                                  
CONECT   26   25   27   19                                                  
CONECT   27   26   28   13                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   16                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -0.1410    2.0085   -5.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.5462   -5.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    0.3349   -4.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.7638   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.4227   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.9318   -0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7630    0.6682   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    1.6080    1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.2085    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -1.0749    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.7195    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.7593    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.1611    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1171    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.7960    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    2.0539   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966    0.7380    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    1.8662    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    0.0131    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    0.5909    2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    1.8392    1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.0974    2.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -1.3703    3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789   -2.0822    4.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -1.9603    3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.2647    2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.8951    2.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -3.0154    2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.4508   -4.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    2.1002   -6.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    2.5926   -5.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.0059   -4.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.1203   -6.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.8788   -4.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -0.7305   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.2607   -2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.8431   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.6618   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.8623   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    2.0163   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    1.3275    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    1.5920    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    2.6141    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -1.0606    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -2.7550    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    2.3431    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    2.2205    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4770    0.3718    3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9955   -1.5581    4.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -2.9583    3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0
  9 15  2  0
 15 14  1  0
 22 23  2  0
 20 21  1  0
 19 17  1  0
 23 24  1  0
 26 27  1  0
 27 28  2  0
 27 13  1  0
 17 18  2  0
 14 17  1  0
 15 16  1  0
 19 20  2  0
 10 11  1  0
 20 22  1  0
  9  6  1  0
 14 13  2  0
  6  5  1  0
 19 26  1  0
  5  4  1  0
 13 12  1  0
  4  3  1  0
  3  2  1  0
 12 10  2  0
  2  1  1  0
 23 25  1  0
  6  7  1  0
 10  9  1  0
  7  8  1  0
 22 48  1  0
 25 50  1  0
 12 45  1  0
 21 47  1  0
 24 49  1  0
 16 46  1  0
 11 44  1  0
  6 40  1  6
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₇

Average Mass

386.4000 Da

Monoisotopic Mass

386.13655 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(C([H])=C(O[H])C(=C3O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)C2=C1[H]

InChI Identifier

InChI=1S/C21H22O7/c1-3-4-5-6-15(28-2)18-14(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(22)8-13(16)23/h7-9,15,22-24,27H,3-6H2,1-2H3/t15-/m0/s1

InChI Key

RNOYIZPXILLZCR-HNNXBMFYSA-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

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	3.66	ALOGPS
logP	5.15	ChemAxon
logS	-3.8	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	6	ChemAxon
Refractivity	103.39 m³·mol⁻¹	ChemAxon
Polarizability	40.37 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	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

28515043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70684687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim KW, Kim HJ, Sohn JH, Yim JH, Kim YC, Oh H: Anti-neuroinflammatory effect of 6,8,1'-tri-O-methylaverantin, a metabolite from a marine-derived fungal strain Aspergillus sp., via upregulation of heme oxygenase-1 in lipopolysaccharide-activated microglia. Neurochem Int. 2018 Feb;113:8-22. doi: 10.1016/j.neuint.2017.11.010. Epub 2017 Nov 22. [PubMed:29174381 ]
Wu CJ, Li CW, Cui CB: Seven new and two known lipopeptides as well as five known polyketides: the activated production of silent metabolites in a marine-derived fungus by chemical mutagenesis strategy using diethyl sulphate. Mar Drugs. 2014 Mar 28;12(4):1815-38. doi: 10.3390/md12041815. [PubMed:24686557 ]
Zhang Y, Li XM, Wang BG: Anthraquinone derivatives produced by marine-derived fungus Aspergillus versicolor EN-7. Biosci Biotechnol Biochem. 2012;76(9):1774-6. doi: 10.1271/bbb.120047. Epub 2012 Sep 7. [PubMed:22972319 ]
Huang, H., et al. (2012). Huang, H., et al, J. Nat. Prod. 75, 1346 (2012). J. Nat. Prod..

Showing NP-Card for 1'-O-methylaverantin (NP0036875)

MOL for NP0036875 (1'-O-methylaverantin)

3D MOL for NP0036875 (1'-O-methylaverantin)

3D SDF for NP0036875 (1'-O-methylaverantin)

3D-SDF for NP0036875 (1'-O-methylaverantin)

PDB for NP0036875 (1'-O-methylaverantin)

3D PDB for NP0036875 (1'-O-methylaverantin)

SMILES for NP0036875 (1'-O-methylaverantin)

INCHI for NP0036875 (1'-O-methylaverantin)

Structure for NP0036875 (1'-O-methylaverantin)

3D Structure for NP0036875 (1'-O-methylaverantin)