NP-MRD: Showing NP-Card for Dysidenin (NP0025493)

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Record Information

Version

2.0

Created at

2021-06-19 17:36:19 UTC

Updated at

2021-06-29 23:50:29 UTC

NP-MRD ID

NP0025493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dysidenin

Provided By

JEOL Database JEOL Logo

Description

Dysidenin is found in Dysidea herbacea and Lamellodysidea herbacea. Dysidenin was first documented in 2001 (PMID: 11575943). Based on a literature review a small amount of articles have been published on Dysidenin (PMID: 33265937) (PMID: 21698777) (PMID: 12488351).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119363D          

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    0.3315    1.4637   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    5.1854   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    6.9856   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 24  1  1  0  0  0
 16 18  1  0  0  0  0
  8  9  1  0  0  0  0
  6  4  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  1  0  0  0  0
  4  5  2  0  0  0  0
 19 21  1  0  0  0  0
  4  3  1  0  0  0  0
 10  8  1  0  0  0  0
  3  2  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  1  0  0  0  0
  6 14  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 12  1  1  0  0  0
 11 10  1  0  0  0  0
 10 13  1  0  0  0  0
 14 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 21 23  1  0  0  0  0
 14 15  1  0  0  0  0
  8  7  1  0  0  0  0
 16 17  2  0  0  0  0
  8 38  1  6  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  6 35  1  6  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  1  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
  3 34  1  0  0  0  0
  2 33  1  1  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
BFVRAKVNXYQMID-BJDJZHNGSA-N

> <FORMULA>
C17H23Cl6N3O2S

> <MOLECULAR_WEIGHT>
546.15

> <EXACT_MASS>
542.9642144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01192026121749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-N,3-dimethylbutanamido]pentanamide

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.386683377333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.666958812478974

> <JCHEM_PKA_STRONGEST_BASIC>
2.1285317864289257

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
123.37329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-N,3-dimethylbutanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.4172    3.1533    3.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.9329    2.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0671    1.6552    2.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    0.4416    2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.3446    3.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.7748    1.7741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9481   -2.0708    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -3.3598    1.7595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0203   -3.6984    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -4.5553    2.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0826   -6.0127    1.5911 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -5.0049    3.9267 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -4.1519    3.3536 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.4983    0.9734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.3677    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -0.4510   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -0.6429   -0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.1213   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    1.4076   -1.4059 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3446    1.9553   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    1.7893   -1.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2395    1.0699   -3.5274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    3.5755   -2.0558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    1.2333   -0.7770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    4.0083    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    3.9226    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    5.0778   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    6.0208    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    5.4579    1.7598 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    2.3795    4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    4.1245    4.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    3.1242    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    2.9241    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.6768    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.8657    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -1.9421    3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -2.1874    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -3.1485    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -3.8859    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -4.5782    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.8800    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.4023    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -1.3266    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.0941    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -0.6068   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.6030   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.8820   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    3.0321   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.7982   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.4637   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    5.1854   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    6.9856   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 24  1  1
 16 18  1  0
  8  9  1  0
  6  4  1  0
 18 19  1  0
 19 20  1  0
  7  6  1  0
  4  5  2  0
 19 21  1  0
  4  3  1  0
 10  8  1  0
  3  2  1  0
 21 22  1  0
  2  1  1  0
  6 14  1  0
  2 25  1  0
 25 26  2  0
 10 12  1  1
 11 10  1  0
 10 13  1  0
 14 16  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 21 23  1  0
 14 15  1  0
  8  7  1  0
 16 17  2  0
  8 38  1  6
  7 36  1  0
  7 37  1  0
  6 35  1  6
 18 45  1  0
 18 46  1  0
 19 47  1  1
  9 39  1  0
  9 40  1  0
  9 41  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
  3 34  1  0
  2 33  1  1
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 51  1  0
 28 52  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.417   3.153   3.963  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.340   2.933   2.765  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.067   1.655   2.127  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.420   0.442   2.664  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.069   0.345   3.702  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.054  -0.775   1.774  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.948  -2.071   2.604  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.726  -3.360   1.760  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.020  -3.698   0.994  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.201  -4.555   2.611  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.083  -6.013   1.591  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -1.330  -5.005   3.927  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.395  -4.152   3.354  0.00  0.00          Cl+0
HETATM   14  N   UNK     0       0.169  -0.498   0.973  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.435  -0.368   1.694  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.056  -0.451  -0.409  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.016  -0.643  -0.983  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.291  -0.121  -1.233  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.473   1.408  -1.406  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.345   1.955  -2.305  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.888   1.789  -1.923  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       3.240   1.070  -3.527  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       3.080   3.575  -2.056  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0       4.165   1.233  -0.777  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -1.115   4.008   1.725  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.232   3.923   0.743  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.273   5.078  -0.014  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.195   6.021   0.383  0.00  0.00           C+0
HETATM   29  S   UNK     0      -2.044   5.458   1.760  0.00  0.00           S+0
HETATM   30  H   UNK     0      -0.564   2.380   4.724  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.605   4.125   4.434  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.638   3.124   3.666  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.384   2.924   3.099  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.597   1.677   1.229  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.914  -0.866   1.102  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.145  -1.942   3.337  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.864  -2.187   3.198  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.042  -3.148   1.004  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.856  -3.886   1.675  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.900  -4.578   0.355  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.313  -2.880   0.330  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.059   0.402   1.242  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.958  -1.327   1.648  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.261  -0.094   2.738  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.169  -0.607  -2.210  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.159  -0.603  -0.776  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.342   1.882  -0.424  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.434   3.032  -2.470  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.635   1.798  -1.842  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.332   1.464  -3.283  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.397   5.185  -0.859  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.403   6.986  -0.056  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   25   33                                             
CONECT    3    4    2   34                                                  
CONECT    4    6    5    3                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8    9   10    7   38                                             
CONECT    9    8   39   40   41                                             
CONECT   10    8   12   11   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    6   16   15                                                  
CONECT   15   14   42   43   44                                             
CONECT   16   18   14   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   45   46                                             
CONECT   19   18   20   21   47                                             
CONECT   20   19   48   49   50                                             
CONECT   21   24   19   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    2   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   51                                                  
CONECT   28   27   29   52                                                  
CONECT   29   28   25                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

RDKit          3D

52 52  0  0  0  0  0  0  0  0999 V2000
   -0.4172    3.1533    3.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.9329    2.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0671    1.6552    2.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    0.4416    2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.3446    3.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.7748    1.7741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9481   -2.0708    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -3.3598    1.7595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0203   -3.6984    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -4.5553    2.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0826   -6.0127    1.5911 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -5.0049    3.9267 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -4.1519    3.3536 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.4983    0.9734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.3677    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -0.4510   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -0.6429   -0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.1213   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    1.4076   -1.4059 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3446    1.9553   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    1.7893   -1.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2395    1.0699   -3.5274 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    3.5755   -2.0558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    1.2333   -0.7770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    4.0083    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    3.9226    0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    5.0778   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    6.0208    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    5.4579    1.7598 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    2.3795    4.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    4.1245    4.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    3.1242    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    2.9241    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.6768    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -0.8657    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -1.9421    3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -2.1874    3.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -3.1485    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -3.8859    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -4.5782    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.8800    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.4023    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -1.3266    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -0.0941    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -0.6068   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.6030   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.8820   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    3.0321   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.7982   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.4637   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    5.1854   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    6.9856   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 24  1  1
 16 18  1  0
  8  9  1  0
  6  4  1  0
 18 19  1  0
 19 20  1  0
  7  6  1  0
  4  5  2  0
 19 21  1  0
  4  3  1  0
 10  8  1  0
  3  2  1  0
 21 22  1  0
  2  1  1  0
  6 14  1  0
  2 25  1  0
 25 26  2  0
 10 12  1  1
 11 10  1  0
 10 13  1  0
 14 16  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 21 23  1  0
 14 15  1  0
  8  7  1  0
 16 17  2  0
  8 38  1  6
  7 36  1  0
  7 37  1  0
  6 35  1  6
 18 45  1  0
 18 46  1  0
 19 47  1  1
  9 39  1  0
  9 40  1  0
  9 41  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
  3 34  1  0
  2 33  1  1
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 51  1  0
 28 52  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
Dysidenine	MeSH

Chemical Formula

C₁₇H₂₃Cl₆N₃O₂S

Average Mass

546.1500 Da

Monoisotopic Mass

542.96421 Da

IUPAC Name

(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-N,3-dimethylbutanamido]pentanamide

Traditional Name

(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-N,3-dimethylbutanamido]pentanamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])[H]

InChI Identifier

InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1

InChI Key

BFVRAKVNXYQMID-BJDJZHNGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Dysidea herbacea	JEOL database	Jimenez, J. I., et al, J. Nat. Prod. 64, 200 (2001)
Lamellodysidea herbacea	LOTUS Database	35616633

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	4.75	ALOGPS
logP	4.39	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	123.37 m³·mol⁻¹	ChemAxon
Polarizability	50.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8183181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dysidenin

METLIN ID

Not Available

PubChem Compound

10007601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Harrigan GG, Goetz GH, Luesch H, Yang S, Likos J: Dysideaprolines A-F and barbaleucamides A-B, novel polychlorinated compounds from a Dysidea species. J Nat Prod. 2001 Sep;64(9):1133-8. doi: 10.1021/np0101999. [PubMed:11575943 ]
Yamazaki H, Ohte S, Rotinsulu H, Wewengkang DS, Sumilat DA, Abdjul DB, Maarisit W, Kapojos MM, Namikoshi M, Katagiri T, Tomoda H, Uchida R: Screening for Small Molecule Inhibitors of BMP-Induced Osteoblastic Differentiation from Indonesian Marine Invertebrates. Mar Drugs. 2020 Nov 30;18(12). pii: md18120606. doi: 10.3390/md18120606. [PubMed:33265937 ]
Ilardi EA, Zakarian A: Efficient total synthesis of dysidenin, dysidin, and barbamide. Chem Asian J. 2011 Sep 5;6(9):2260-3. doi: 10.1002/asia.201100338. Epub 2011 Jun 22. [PubMed:21698777 ]
Van Sande J, Massart C, Beauwens R, Schoutens A, Costagliola S, Dumont JE, Wolff J: Anion selectivity by the sodium iodide symporter. Endocrinology. 2003 Jan;144(1):247-52. doi: 10.1210/en.2002-220744. [PubMed:12488351 ]
Jimenez, J. I., et al. (2001). Jimenez, J. I., et al, J. Nat. Prod. 64, 200 (2001). J. Nat. Prod..

Showing NP-Card for Dysidenin (NP0025493)

MOL for NP0025493 (Dysidenin)

3D MOL for NP0025493 (Dysidenin)

3D SDF for NP0025493 (Dysidenin)

3D-SDF for NP0025493 (Dysidenin)

PDB for NP0025493 (Dysidenin)

3D PDB for NP0025493 (Dysidenin)

SMILES for NP0025493 (Dysidenin)

INCHI for NP0025493 (Dysidenin)

Structure for NP0025493 (Dysidenin)

3D Structure for NP0025493 (Dysidenin)