NP-MRD: Showing NP-Card for Epicoccin M (NP0009288)

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Record Information

Version

2.0

Created at

2020-12-09 06:41:35 UTC

Updated at

2021-07-15 17:02:50 UTC

NP-MRD ID

NP0009288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicoccin M

Provided By

NPAtlas

Description

Epicoccin M is found in Epicoccum nigrum.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106343D          

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M  END

     RDKit          3D

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   -5.3658   -2.2708   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -0.9975    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    0.8691    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    1.4922   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    1.9576   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13  3  1  0  0  0  0
 24 16  1  0  0  0  0
 29  3  1  0  0  0  0
 12  5  1  0  0  0  0
 28 16  1  0  0  0  0
 27 18  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
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  6  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  1  0  0  0
 11 42  1  0  0  0  0
 12 43  1  6  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  6  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  1  0  0  0
 25 50  1  1  0  0  0
 26 51  1  0  0  0  0
 27 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0009288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])C(=O)[C@]2([H])C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@]45SS[C@]6([H])C([H])([H])C(=O)[C@]([H])(C4([H])[H])[C@]([H])(N5C3=O)[C@@]6([H])O[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O6S3/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-11(24)4-12(29-30-19)15(25)14(8)21(19)16(18)26/h7-8,10,12-15,23,25H,2-6H2,1H3/t7-,8-,10-,12+,13-,14-,15-,18+,19+/m0/s1

> <INCHI_KEY>
IZVLOMZFKBEMKA-OQULZPGYSA-N

> <FORMULA>
C19H22N2O6S3

> <MOLECULAR_WEIGHT>
470.57

> <EXACT_MASS>
470.063999958

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.17729890141574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5S,9R,11R,14S,15R,18R,22R)-5,22-dihydroxy-11-(methylsulfanyl)-19,20-dithia-3,13-diazahexacyclo[13.5.1.1^{14,18}.0^{1,13}.0^{3,11}.0^{4,9}]docosane-2,8,12,16-tetrone

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
0.3250901850000008

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.462350906692599

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.709965272906505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0032483177357143

> <JCHEM_POLAR_SURFACE_AREA>
115.22

> <JCHEM_REFRACTIVITY>
112.13489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,9R,11R,14S,15R,18R,22R)-5,22-dihydroxy-11-(methylsulfanyl)-19,20-dithia-3,13-diazahexacyclo[13.5.1.1^{14,18}.0^{1,13}.0^{3,11}.0^{4,9}]docosane-2,8,12,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
    2.0433   -2.7769    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -1.7925    1.3960 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.0591    0.9835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7067    0.6908    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    1.6080    0.8649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7956    1.8245    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4513    2.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    1.3482    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    0.9000   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.0972   -0.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3210   -0.4287   -2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.9562   -0.4897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1124    0.1755   -0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.4003   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -0.8140   -2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.5098   -1.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1030   -0.0290   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    0.2786   -1.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2075   -0.9454   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.7818   -2.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -1.1911   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -0.8876    1.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796   -2.1041    1.1823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -2.1750   -0.5456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.5303    0.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9664    1.3323    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.8528   -0.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5740    0.3740    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.6159    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    1.3535    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.7047   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -2.4748    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.8243    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0285    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    1.3068    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.5566    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.5026    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    2.1474    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    1.6926   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    0.1736   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.6581   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -1.4043   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    1.7478   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.8806   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.8448   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    1.0030   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -0.6010   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -2.2708   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -0.9975    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    0.8691    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    1.4922   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    1.9576   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 14  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 13  3  1  0
 24 16  1  0
 29  3  1  0
 12  5  1  0
 28 16  1  0
 27 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  0
 12 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  6
 21 47  1  0
 21 48  1  0
 22 49  1  1
 25 50  1  1
 26 51  1  0
 27 52  1  6
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       2.043  -2.777   1.067  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.594  -1.793   1.396  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.731  -0.059   0.984  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.707   0.691   1.809  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.403   1.608   0.865  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.796   1.825   1.314  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.950   2.451   2.351  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.999   1.348   0.616  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.782   0.900  -0.791  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.487   0.097  -0.811  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.321  -0.429  -2.082  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.311   0.956  -0.490  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.112   0.176  -0.427  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.197  -0.400  -1.351  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.647  -0.814  -2.446  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.229  -0.510  -1.043  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.103  -0.029  -2.186  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.395   0.279  -1.463  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.207  -0.945  -1.345  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.151  -1.782  -2.211  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.106  -1.191  -0.182  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.277  -0.888   1.055  0.00  0.00           C+0
HETATM   23  S   UNK     0      -2.980  -2.104   1.182  0.00  0.00           S+0
HETATM   24  S   UNK     0      -1.737  -2.175  -0.546  0.00  0.00           S+0
HETATM   25  C   UNK     0      -3.831   0.530   0.991  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.966   1.332   0.860  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.925   0.853  -0.170  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.574   0.374   0.037  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.625   0.616   1.058  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.827   1.353   2.027  0.00  0.00           O+0
HETATM   31  H   UNK     0       2.295  -2.705  -0.024  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.944  -2.475   1.669  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.818  -3.824   1.271  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.421   0.029   2.340  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.145   1.307   2.571  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.822   2.557   0.827  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.413   0.503   1.214  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.784   2.147   0.622  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.794   1.693  -1.541  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.586   0.174  -1.064  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.598  -0.658  -0.022  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.563  -1.404  -2.119  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.271   1.748  -1.274  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.220  -0.881  -2.906  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.663   0.845  -2.677  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.954   1.003  -2.092  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.030  -0.601  -0.232  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.366  -2.271  -0.117  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.951  -0.998   1.915  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.318   0.869   1.913  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.215   1.492  -0.079  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.883   1.958  -0.260  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   13   29                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    6   12   36                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   37   38                                             
CONECT    9    8   10   39   40                                             
CONECT   10    9   11   12   41                                             
CONECT   11   10   42                                                       
CONECT   12   10   13    5   43                                             
CONECT   13   12   14    3                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24   28                                             
CONECT   17   16   18   44   45                                             
CONECT   18   17   19   27   46                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   47   48                                             
CONECT   22   21   23   25   49                                             
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
CONECT   25   22   26   27   50                                             
CONECT   26   25   51                                                       
CONECT   27   25   28   18   52                                             
CONECT   28   27   29   16                                                  
CONECT   29   28   30    3                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

RDKit          3D

52 57  0  0  0  0  0  0  0  0999 V2000
    2.0433   -2.7769    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -1.7925    1.3960 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.0591    0.9835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7067    0.6908    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    1.6080    0.8649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7956    1.8245    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4513    2.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    1.3482    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    0.9000   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.0972   -0.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3210   -0.4287   -2.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.9562   -0.4897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1124    0.1755   -0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.4003   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -0.8140   -2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.5098   -1.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1030   -0.0290   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    0.2786   -1.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2075   -0.9454   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -1.7818   -2.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -1.1911   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -0.8876    1.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796   -2.1041    1.1823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -2.1750   -0.5456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.5303    0.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9664    1.3323    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.8528   -0.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5740    0.3740    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.6159    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    1.3535    2.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.7047   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439   -2.4748    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -3.8243    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0285    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    1.3068    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.5566    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.5026    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    2.1474    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    1.6926   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    0.1736   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.6581   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -1.4043   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    1.7478   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.8806   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    0.8448   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    1.0030   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -0.6010   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -2.2708   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -0.9975    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    0.8691    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    1.4922   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830    1.9576   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 14  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 13  3  1  0
 24 16  1  0
 29  3  1  0
 12  5  1  0
 28 16  1  0
 27 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  0
 12 43  1  6
 17 44  1  0
 17 45  1  0
 18 46  1  6
 21 47  1  0
 21 48  1  0
 22 49  1  1
 25 50  1  1
 26 51  1  0
 27 52  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂N₂O₆S₃

Average Mass

470.5700 Da

Monoisotopic Mass

470.06400 Da

IUPAC Name

(1R,4S,5S,9R,11R,14S,15R,18R,22R)-5,22-dihydroxy-11-(methylsulfanyl)-19,20-dithia-3,13-diazahexacyclo[13.5.1.1^{14,18}.0^{1,13}.0^{3,11}.0^{4,9}]docosane-2,8,12,16-tetrone

Traditional Name

(1R,4S,5S,9R,11R,14S,15R,18R,22R)-5,22-dihydroxy-11-(methylsulfanyl)-19,20-dithia-3,13-diazahexacyclo[13.5.1.1^{14,18}.0^{1,13}.0^{3,11}.0^{4,9}]docosane-2,8,12,16-tetrone

CAS Registry Number

Not Available

SMILES

CS[C@@]12C[C@@H]3[C@@H]([C@@H](O)CCC3=O)N1C(=O)[C@@]13C[C@@H]4[C@@H]([C@@H](O)[C@@H](CC4=O)SS1)N3C2=O

InChI Identifier

InChI=1S/C19H22N2O6S3/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-11(24)4-12(29-30-19)15(25)14(8)21(19)16(18)26/h7-8,10,12-15,23,25H,2-6H2,1H3/t7-,8-,10-,12+,13-,14-,15?,18+,19+/m0/s1

InChI Key

IZVLOMZFKBEMKA-OQULZPGYSA-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
Epicoccum nigrum	NPAtlas	20550196

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	-0.41	ALOGPS
logP	0.33	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	112.13 m³·mol⁻¹	ChemAxon
Polarizability	44.18 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Showing NP-Card for Epicoccin M (NP0009288)

MOL for NP0009288 (Epicoccin M)

3D MOL for NP0009288 (Epicoccin M)

3D SDF for NP0009288 (Epicoccin M)

3D-SDF for NP0009288 (Epicoccin M)

PDB for NP0009288 (Epicoccin M)

3D PDB for NP0009288 (Epicoccin M)

SMILES for NP0009288 (Epicoccin M)

INCHI for NP0009288 (Epicoccin M)

Structure for NP0009288 (Epicoccin M)

3D Structure for NP0009288 (Epicoccin M)