NP-MRD: Showing NP-Card for lissoclibadin 12 (NP0038567)

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Record Information

Version

2.0

Created at

2021-06-20 21:13:26 UTC

Updated at

2021-06-30 00:11:25 UTC

NP-MRD ID

NP0038567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lissoclibadin 12

Provided By

JEOL Database JEOL Logo

Description

lissoclibadin 12 is found in Lissoclinum cf. badium. lissoclibadin 12 was first documented in 2009 (Wang, W., et al.). Based on a literature review very few articles have been published on 4,9-bis[2-(dimethylamino)ethyl]-2,7-dimethoxythianthrene-1,6-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123133D          

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     RDKit          3D

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  Mrv1652306202123133D          

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   -0.8882   -3.3049   -0.3309 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2901    1.5165   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -1.1562   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -4.0211   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -3.1329   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -2.3498   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.4495   -3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -5.1407   -5.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 16  2  0  0  0  0
 13 14  1  0  0  0  0
 16 29  1  0  0  0  0
 13  3  2  0  0  0  0
 29 27  2  0  0  0  0
  3  2  1  0  0  0  0
 27 24  1  0  0  0  0
 11 12  2  0  0  0  0
 24 23  2  0  0  0  0
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 16 15  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
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  3  4  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
  4  5  2  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  5 11  1  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  0  0  0  0
 11 30  1  0  0  0  0
 20 22  1  0  0  0  0
  4 34  1  0  0  0  0
 14 45  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  9 39  1  0  0  0  0
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 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2SC3=C(SC2=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C(O[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O4S2/c1-23(2)9-7-13-11-15(27-5)17(25)21-19(13)29-22-18(26)16(28-6)12-14(20(22)30-21)8-10-24(3)4/h11-12,25-26H,7-10H2,1-6H3

> <INCHI_KEY>
PYZMKYWIRRMNES-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O4S2

> <MOLECULAR_WEIGHT>
450.61

> <EXACT_MASS>
450.164699802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.558575548809024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-bis[2-(dimethylamino)ethyl]-2,7-dimethoxythianthrene-1,6-diol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.014463132187903

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.803736613157804

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.893484068205723

> <JCHEM_PKA_STRONGEST_BASIC>
9.321226217042579

> <JCHEM_POLAR_SURFACE_AREA>
65.4

> <JCHEM_REFRACTIVITY>
128.85179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-bis[2-(dimethylamino)ethyl]-2,7-dimethoxythianthrene-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
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   -4.4614   -0.6383    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5082    0.1919   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -3.0959   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
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 17 16  2  0
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 13  3  2  0
 29 27  2  0
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 24 25  1  0
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 25 26  1  0
  4  5  2  0
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 22 53  1  0
 22 54  1  0
 22 55  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       4.582   0.728  -1.093  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.577   0.681  -0.086  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.595  -0.266  -0.236  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.477  -1.161  -1.296  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.420  -2.094  -1.341  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.348  -3.015  -2.549  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.404  -2.463  -3.633  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.401  -3.272  -4.869  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.247  -4.570  -4.654  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.306  -2.548  -5.931  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.462  -2.115  -0.298  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.574  -1.207   0.776  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.642  -0.297   0.790  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.776   0.605   1.821  0.00  0.00           O+0
HETATM   15  S   UNK     0      -0.609  -1.198   2.128  0.00  0.00           S+0
HETATM   16  C   UNK     0      -2.153  -1.331   1.210  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.265  -0.528   1.563  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.228   0.496   2.686  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.688   1.870   2.239  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.597   2.610   1.337  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.737   3.175   2.061  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.861   3.685   0.664  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.461  -0.638   0.825  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.570  -1.533  -0.235  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.679  -1.721  -1.022  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.785  -0.857  -0.781  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.470  -2.334  -0.563  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.602  -3.211  -1.617  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.260  -2.247   0.141  0.00  0.00           C+0
HETATM   30  S   UNK     0      -0.888  -3.305  -0.331  0.00  0.00           S+0
HETATM   31  H   UNK     0       4.153   0.988  -2.066  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.136  -0.215  -1.142  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.290   1.517  -0.820  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.193  -1.156  -2.112  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.061  -4.021  -2.227  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.355  -3.133  -2.972  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.616  -2.350  -3.244  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.750  -1.450  -3.881  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.280  -5.141  -5.590  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.272  -4.465  -4.281  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.320  -5.185  -3.949  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.351  -2.344  -5.668  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.289  -3.121  -6.864  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.190  -1.594  -6.143  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.588   1.109   1.619  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.227   0.593   3.127  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.616   0.120   3.514  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.728   1.708   1.733  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.468   2.475   3.129  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.394   3.720   1.374  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.425   3.864   2.854  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.354   2.390   2.509  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.516   4.225  -0.029  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.043   3.274   0.062  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.440   4.406   1.375  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.291   0.007   1.098  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.564  -1.103  -1.508  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.199  -1.020   0.219  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.508   0.192  -0.931  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.519  -3.096  -1.931  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   13    2    4                                                  
CONECT    4    3    5   34                                                  
CONECT    5    6    4   11                                                  
CONECT    6    5    7   35   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    9   10    7                                                  
CONECT    9    8   39   40   41                                             
CONECT   10    8   42   43   44                                             
CONECT   11   12    5   30                                                  
CONECT   12   13   15   11                                                  
CONECT   13   12   14    3                                                  
CONECT   14   13   45                                                       
CONECT   15   12   16                                                       
CONECT   16   17   29   15                                                  
CONECT   17   16   23   18                                                  
CONECT   18   17   19   46   47                                             
CONECT   19   18   20   48   49                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   50   51   52                                             
CONECT   22   20   53   54   55                                             
CONECT   23   24   17   56                                                  
CONECT   24   27   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   57   58   59                                             
CONECT   27   29   24   28                                                  
CONECT   28   27   60                                                       
CONECT   29   16   27   30                                                  
CONECT   30   29   11                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   14                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    4.5820    0.7281   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    0.6811   -0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -0.2663   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.1607   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.0944   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -3.0150   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -2.4628   -3.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -3.2717   -4.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -4.5702   -4.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -2.5479   -5.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -2.1146   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -1.2066    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.2973    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.6052    1.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1528   -1.3308    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.5278    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.4964    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.8696    2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    2.6103    1.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    3.1750    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    3.6853    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -0.6383    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.5332   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.7208   -1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7846   -0.8571   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.3344   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -3.2110   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.2466    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -3.3049   -0.3309 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    0.9881   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362   -0.2150   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    1.5165   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -1.1562   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -4.0211   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -3.1329   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -2.3498   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.4495   -3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -5.1407   -5.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -4.4654   -4.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -5.1850   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -2.3437   -5.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -3.1209   -6.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -1.5942   -6.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    1.1087    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272    0.5925    3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    0.1202    3.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    1.7080    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    2.4752    3.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    3.7205    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    3.8642    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    2.3900    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    4.2252   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    3.2744    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    4.4057    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.0074    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5644   -1.1030   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994   -1.0199    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082    0.1919   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -3.0959   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 12 13  1  0
  8 10  1  0
 12 15  1  0
 17 16  2  0
 13 14  1  0
 16 29  1  0
 13  3  2  0
 29 27  2  0
  3  2  1  0
 27 24  1  0
 11 12  2  0
 24 23  2  0
 23 17  1  0
 16 15  1  0
 29 30  1  0
  2  1  1  0
 27 28  1  0
  3  4  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
  4  5  2  0
 17 18  1  0
  6  7  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  7  8  1  0
 20 21  1  0
 11 30  1  0
 20 22  1  0
  4 34  1  0
 14 45  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 23 56  1  0
 28 60  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀N₂O₄S₂

Average Mass

450.6100 Da

Monoisotopic Mass

450.16470 Da

IUPAC Name

4,9-bis[2-(dimethylamino)ethyl]-2,7-dimethoxythianthrene-1,6-diol

Traditional Name

4,9-bis[2-(dimethylamino)ethyl]-2,7-dimethoxythianthrene-1,6-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C2SC3=C(SC2=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C(O[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30N2O4S2/c1-23(2)9-7-13-11-15(27-5)17(25)21-19(13)29-22-18(26)16(28-6)12-14(20(22)30-21)8-10-24(3)4/h11-12,25-26H,7-10H2,1-6H3

InChI Key

PYZMKYWIRRMNES-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, 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
Lissoclinum cf. badium	JEOL database	Wang, W., et al, Tetrahedron 65, 9598 (2009)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodithiins

Sub Class

1,4-benzodithiins

Direct Parent

Thianthrenes

Alternative Parents

Substituents

Thianthrene
Diarylthioether
Phenethylamine
Aryl thioether
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Phenol
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Thioether
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
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	3.82	ALOGPS
logP	3.01	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.89	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.85 m³·mol⁻¹	ChemAxon
Polarizability	49.56 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	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

27024478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25191968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, W., et al. (2009). Wang, W., et al, Tetrahedron 65, 9598 (2009). Tetrahedron.

Showing NP-Card for lissoclibadin 12 (NP0038567)

MOL for NP0038567 (lissoclibadin 12)

3D MOL for NP0038567 (lissoclibadin 12)

3D SDF for NP0038567 (lissoclibadin 12)

3D-SDF for NP0038567 (lissoclibadin 12)

PDB for NP0038567 (lissoclibadin 12)

3D PDB for NP0038567 (lissoclibadin 12)

SMILES for NP0038567 (lissoclibadin 12)

INCHI for NP0038567 (lissoclibadin 12)

Structure for NP0038567 (lissoclibadin 12)

3D Structure for NP0038567 (lissoclibadin 12)