NP-MRD: Showing NP-Card for Aflaquinolone A (NP0010625)

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Record Information

Version

2.0

Created at

2021-01-05 20:04:57 UTC

Updated at

2021-07-15 17:06:37 UTC

NP-MRD ID

NP0010625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aflaquinolone A

Provided By

NPAtlas

Description

Aflaquinolone A belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Aflaquinolone A is found in Aspergillus. Based on a literature review very few articles have been published on Aflaquinolone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

 61 64  0  0  0  0            999 V2000
   -4.0222    1.5874    3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.5219    2.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5712   -1.7437    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242107393D          

 61 64  0  0  0  0            999 V2000
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   -4.1455   -3.0206    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -3.7102    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -3.2529    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.9011    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.9418   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    0.9081   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9489    0.3756   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9878    1.8902    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7752    1.8894   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1739   -0.7381   -3.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -0.2103   -4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8049    1.0131   -0.2645 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25  3  1  0  0  0  0
 32 27  1  0  0  0  0
 24  7  1  0  0  0  0
 21 13  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  6  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
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 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(N([H])C(=O)[C@@]([H])(OC([H])([H])[H])[C@]2(O[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C([H])C([H])=C1\C([H])=C(/[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23+,25+,26-/m0/s1

> <INCHI_KEY>
QWVOGENNJWSIPL-KRLQRQCXSA-N

> <FORMULA>
C26H29NO5

> <MOLECULAR_WEIGHT>
435.52

> <EXACT_MASS>
435.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62496272709366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.9643607813333337

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.81552557484714

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30520866676157

> <JCHEM_PKA_STRONGEST_BASIC>
-4.139373309181116

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
124.5221

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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   -0.5295    1.0096   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7351    1.8526    0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7295   -0.3512   -3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9666    2.5533    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9102   -3.7102    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -3.2529    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.9011    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2241    1.8783   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.3756   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.9103   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -1.7151    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -0.8920   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -2.3140   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306    0.9243    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564    2.5382   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    2.6329   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    1.5391   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    1.8902    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    0.3617    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    1.8894   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0990   -0.4164   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -0.7381   -3.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -0.2103   -4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.6505   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    1.0131   -0.2645 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 24  7  1  0
 21 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  6 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
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 16 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
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 23 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  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      -4.022   1.587   3.583  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.508   0.522   2.811  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.267   0.405   1.619  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.820  -0.967   1.495  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.034  -1.150   1.360  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.903  -2.074   1.538  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.571  -1.744   1.089  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.592  -2.730   1.158  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.304  -2.455   0.802  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.080  -1.185   0.359  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.494  -1.031   0.012  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.098   0.042  -0.424  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.551   0.092  -0.750  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.670   0.875  -2.049  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.118  -1.284  -0.868  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.542  -1.259  -1.380  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.329  -0.467  -0.382  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.430  -0.903  -0.032  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.781   0.787   0.149  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.296   1.925  -0.705  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.299   0.817   0.325  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.872  -0.207   0.285  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.530   1.010  -0.136  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.207  -0.498   0.654  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.224   0.561   0.508  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.735   1.853   0.517  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.879   0.341  -0.817  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.132  -0.156  -1.880  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.729  -0.351  -3.126  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.059  -0.063  -3.343  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.806   0.435  -2.281  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.199   0.621  -1.056  0.00  0.00           C+0
HETATM   33  H   UNK     0      -5.064   1.345   3.807  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.375   1.709   4.475  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.967   2.553   3.004  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.059   1.157   1.581  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.146  -3.021   1.851  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.910  -3.710   1.504  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.450  -3.253   0.866  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.177  -1.901   0.113  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.533   0.942  -0.559  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.683   0.908  -2.444  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.224   1.878  -1.853  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.949   0.376  -2.759  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.458  -1.910  -1.463  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.188  -1.715   0.161  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.641  -0.892  -2.400  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.901  -2.314  -1.367  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.231   0.924   1.177  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.056   2.538  -0.162  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.489   2.633  -0.984  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.843   1.539  -1.610  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.988   1.890   0.409  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.052   0.362   1.321  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.775   1.889  -0.339  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.412   2.423   0.042  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.099  -0.416  -1.826  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.174  -0.738  -3.977  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.530  -0.210  -4.303  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.843   0.651  -2.482  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.805   1.013  -0.265  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25   36                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   37                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   15   21                                             
CONECT   14   13   42   43   44                                             
CONECT   15   13   16   45   46                                             
CONECT   16   15   17   47   48                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   49                                             
CONECT   20   19   50   51   52                                             
CONECT   21   19   13   53   54                                             
CONECT   22   10   23   24                                                  
CONECT   23   22   55                                                       
CONECT   24   22   25    7                                                  
CONECT   25   24   26   27    3                                             
CONECT   26   25   56                                                       
CONECT   27   25   28   32                                                  
CONECT   28   27   29   57                                                  
CONECT   29   28   30   58                                                  
CONECT   30   29   31   59                                                  
CONECT   31   30   32   60                                                  
CONECT   32   31   27   61                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
   -4.0222    1.5874    3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.5219    2.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    0.4051    1.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8202   -0.9668    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -1.1504    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -2.0736    1.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.7437    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.7303    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.4548    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.1850    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -1.0308    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.0417   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510    0.0921   -0.7497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6700    0.8753   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.2841   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -1.2586   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.4671   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302   -0.9027   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    0.7867    0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2957    1.9253   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.8170    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -0.2074    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    1.0096   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.4977    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.5613    0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7351    1.8526    0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    0.3414   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -0.1562   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -0.3512   -3.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0589   -0.0626   -3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.4348   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988    0.6214   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.3445    3.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    1.7086    4.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    2.5533    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595    1.1575    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -3.0206    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -3.7102    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -3.2529    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.9011    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.9418   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    0.9081   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.8783   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    0.3756   -2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.9103   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -1.7151    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -0.8920   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -2.3140   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306    0.9243    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564    2.5382   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    2.6329   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    1.5391   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    1.8902    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    0.3617    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    1.8894   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    2.4233    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.4164   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -0.7381   -3.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -0.2103   -4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.6505   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    1.0131   -0.2645 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 24  7  1  0
 21 13  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  6 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  1
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉NO₅

Average Mass

435.5200 Da

Monoisotopic Mass

435.20457 Da

IUPAC Name

(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,2,3,4-tetrahydroquinolin-2-one

Traditional Name

(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C(=O)NC2=C(C(O)=C(\C=C\[C@]3(C)CCC(=O)[C@@H](C)C3)C=C2)[C@@]1(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23+,25+,26-/m0/s1

InChI Key

QWVOGENNJWSIPL-KRLQRQCXSA-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	NPAtlas	22295903

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Hydroxyquinolone
Tetrahydroquinolone
Hydroxyquinoline
Quinolone
Tetrahydroquinoline
Styrene
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Carboxamide group
Cyclic ketone
Secondary carboxylic acid amide
Ketone
Lactam
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.83	ALOGPS
logP	3.96	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.52 m³·mol⁻¹	ChemAxon
Polarizability	47.62 Å³	ChemAxon
Number of Rings	4	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

NPA001313

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57380849

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aflaquinolone A (NP0010625)

MOL for NP0010625 (Aflaquinolone A)

3D MOL for NP0010625 (Aflaquinolone A)

3D SDF for NP0010625 (Aflaquinolone A)

3D-SDF for NP0010625 (Aflaquinolone A)

PDB for NP0010625 (Aflaquinolone A)

3D PDB for NP0010625 (Aflaquinolone A)

SMILES for NP0010625 (Aflaquinolone A)

INCHI for NP0010625 (Aflaquinolone A)

Structure for NP0010625 (Aflaquinolone A)

3D Structure for NP0010625 (Aflaquinolone A)