NP-MRD: Showing NP-Card for Intervenolin (NP0011743)

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Record Information

Version

2.0

Created at

2021-01-05 21:20:23 UTC

Updated at

2021-07-15 17:09:48 UTC

NP-MRD ID

NP0011743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Intervenolin

Provided By

NPAtlas

Description

1-({[Bis(methylsulfanyl)methylidene]amino}methyl)-2-(3,7-dimethylocta-2,6-dien-1-yl)-3-methyl-1,4-dihydroquinolin-4-one belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Intervenolin is found in Nocardia sp. ML96-86F2. Intervenolin was first documented in 2013 (PMID: 23632919). Based on a literature review very few articles have been published on 1-({[bis(methylsulfanyl)methylidene]amino}methyl)-2-(3,7-dimethylocta-2,6-dien-1-yl)-3-methyl-1,4-dihydroquinolin-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

 61 62  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116583D          

 61 62  0  0  0  0            999 V2000
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    0.7085   -0.9454    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -1.8252   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.0946   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    2.2223   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0030    2.6684    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6110   -1.7715   -3.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9793    1.7032    4.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    0.4280    3.0954 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  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27  6  1  0  0  0  0
 27 22  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  8 35  1  0  0  0  0
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  9 37  1  0  0  0  0
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 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C(C(=O)C2=C([H])C([H])=C([H])C([H])=C2N1C([H])([H])N=C(SC([H])([H])[H])SC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2OS2/c1-17(2)10-9-11-18(3)14-15-21-19(4)23(27)20-12-7-8-13-22(20)26(21)16-25-24(28-5)29-6/h7-8,10,12-14H,9,11,15-16H2,1-6H3/b18-14-

> <INCHI_KEY>
IOISSMFNVJUMMP-UHFFFAOYSA-N

> <FORMULA>
C24H32N2OS2

> <MOLECULAR_WEIGHT>
428.65

> <EXACT_MASS>
428.195606006

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.68261480467769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({[bis(methylsulfanyl)methylidene]amino}methyl)-2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
7.562311234333332

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.910693520535954

> <JCHEM_PKA_STRONGEST_BASIC>
3.8176807102432186

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
133.779

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({[bis(methylsulfanyl)methylidene]amino}methyl)-2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methylquinolin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

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  9 10  2  0
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 14 15  2  3
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  7 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
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 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 28 29  1  0
 27  6  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
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  8 35  1  0
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 11 38  1  0
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 23 55  1  0
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 25 57  1  0
 26 58  1  0
 29 59  1  0
 29 60  1  0
 29 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      -2.505   4.214  -0.284  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.908   2.554  -0.648  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.311   1.494   0.755  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.055   0.344   0.837  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.753  -0.940   0.895  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.506  -1.647  -0.348  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.276  -1.752  -0.865  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.915  -1.108  -0.244  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.291   0.168  -0.866  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.439   1.342  -0.350  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.835   2.475  -1.292  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.320   1.658   1.083  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.437   2.353   1.725  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.774   1.900   1.878  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.407   0.797   1.713  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.908   0.769   2.006  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.822  -0.477   1.300  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.013  -2.439  -2.051  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.353  -2.566  -2.618  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.083  -3.031  -2.711  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.852  -3.652  -3.782  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.333  -2.902  -2.155  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.396  -3.489  -2.835  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.684  -3.388  -2.339  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.890  -2.706  -1.180  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.854  -2.101  -0.462  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.576  -2.220  -0.981  0.00  0.00           C+0
HETATM   28  S   UNK     0      -3.181   2.306   2.129  0.00  0.00           S+0
HETATM   29  C   UNK     0      -3.517   1.129   3.452  0.00  0.00           C+0
HETATM   30  H   UNK     0      -3.295   4.444  -1.053  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.706   4.981  -0.268  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.037   4.246   0.710  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.567  -1.548   1.421  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.892  -1.162   1.604  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.709  -0.945   0.817  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.790  -1.825  -0.241  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.474   0.095  -1.965  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.855   2.222  -1.685  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.886   3.425  -0.763  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.117   2.550  -2.119  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.996   0.769   1.703  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.415   2.365   1.209  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.478   3.392   1.208  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.003   2.668   2.767  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.493   2.742   2.254  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.390  -0.066   1.462  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.342   1.747   1.669  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.037   0.729   3.103  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.499  -1.324   1.669  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.852  -0.681   1.777  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.773  -0.535   0.212  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.611  -1.772  -3.350  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.140  -2.797  -1.886  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.351  -3.503  -3.283  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.181  -4.021  -3.754  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.466  -3.870  -2.920  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.876  -2.615  -0.778  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.091  -1.555   0.450  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.628   0.625   3.840  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.979   1.703   4.295  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.300   0.428   3.095  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   27                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   35   36                                             
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   38   39   40                                             
CONECT   12   10   13   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   46   47   48                                             
CONECT   17   15   49   50   51                                             
CONECT   18    7   19   20                                                  
CONECT   19   18   52   53   54                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   55                                                  
CONECT   24   23   25   56                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26    6   22                                                  
CONECT   28    3   29                                                       
CONECT   29   28   59   60   61                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

RDKit          3D

61 62  0  0  0  0  0  0  0  0999 V2000
   -2.5049    4.2141   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    2.5544   -0.6477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    1.4941    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    0.3443    0.8370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.9398    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -1.6470   -0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.7524   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.1083   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.1684   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.3418   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.4748   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.6577    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.3529    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    1.9004    1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    0.7974    1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.7694    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -0.4765    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -2.4387   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -2.5659   -2.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -3.0307   -2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -3.6519   -3.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -2.9023   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -3.4890   -2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -3.3877   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897   -2.7062   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -2.1009   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -2.2204   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    2.3058    2.1289 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1288    3.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    4.4445   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    4.9814   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    4.2464    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -1.5483    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -1.1619    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.9454    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -1.8252   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.0946   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    2.2223   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    3.4245   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    2.5499   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.7693    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    2.3645    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.3919    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    2.6684    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.7422    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902   -0.0663    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    1.7473    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    0.7291    3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.3243    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.6811    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -0.5346    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -1.7715   -3.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -2.7973   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -3.5029   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -4.0205   -3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -3.8701   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760   -2.6145   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -1.5554    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.6249    3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793    1.7032    4.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    0.4280    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  7 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3 28  1  0
 28 29  1  0
 27  6  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-({[bis(methylsulphanyl)methylidene]amino}methyl)-2-(3,7-dimethylocta-2,6-dien-1-yl)-3-methyl-1,4-dihydroquinolin-4-one	Generator

Chemical Formula

C₂₄H₃₂N₂OS₂

Average Mass

428.6500 Da

Monoisotopic Mass

428.19561 Da

IUPAC Name

1-({[bis(methylsulfanyl)methylidene]amino}methyl)-2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-1,4-dihydroquinolin-4-one

Traditional Name

1-({[bis(methylsulfanyl)methylidene]amino}methyl)-2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methylquinolin-4-one

CAS Registry Number

Not Available

SMILES

CSC(SC)=NCN1C(CC=C(C)CCC=C(C)C)=C(C)C(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C24H32N2OS2/c1-17(2)10-9-11-18(3)14-15-21-19(4)23(27)20-12-7-8-13-22(20)26(21)16-25-24(28-5)29-6/h7-8,10,12-14H,9,11,15-16H2,1-6H3

InChI Key

IOISSMFNVJUMMP-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
Nocardia sp. ML96-86F2	NPAtlas	23632919

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Aromatic monoterpenoid
Bicyclic monoterpenoid
Dihydroquinoline
Monoterpenoid
Methylpyridine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Azacycle
Organic 1,3-dipolar compound
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Imine
Hydrocarbon derivative
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
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	5.81	ALOGPS
logP	7.56	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	17.91	ChemAxon
pKa (Strongest Basic)	3.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.78 m³·mol⁻¹	ChemAxon
Polarizability	49.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011345

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78152869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kawada M, Inoue H, Ohba S, Hatano M, Amemiya M, Hayashi C, Usami I, Abe H, Watanabe T, Kinoshita N, Igarashi M, Masuda T, Ikeda D, Nomoto A: Intervenolin, a new antitumor compound with anti-Helicobacter pylori activity, from Nocardia sp. ML96-86F2. J Antibiot (Tokyo). 2013 Sep;66(9):543-8. doi: 10.1038/ja.2013.42. Epub 2013 May 1. [PubMed:23632919 ]

Showing NP-Card for Intervenolin (NP0011743)

MOL for NP0011743 (Intervenolin)

3D MOL for NP0011743 (Intervenolin)

3D SDF for NP0011743 (Intervenolin)

3D-SDF for NP0011743 (Intervenolin)

PDB for NP0011743 (Intervenolin)

3D PDB for NP0011743 (Intervenolin)

SMILES for NP0011743 (Intervenolin)

INCHI for NP0011743 (Intervenolin)

Structure for NP0011743 (Intervenolin)

3D Structure for NP0011743 (Intervenolin)