NP-MRD: Showing NP-Card for Emestrin F (NP0011243)

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Record Information

Version

2.0

Created at

2021-01-05 21:00:16 UTC

Updated at

2021-07-15 17:08:22 UTC

NP-MRD ID

NP0011243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emestrin F

Provided By

NPAtlas

Description

Emestrin F belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Emestrin F is found in Armillaria and Desarmillaria tabescens. Based on a literature review very few articles have been published on Emestrin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107453D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107453D          

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   -2.3006    0.3932    0.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.4854    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.3542    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7050    1.4945   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    1.6149    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.7056   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    3.9520   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.2786   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.7747    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -5.0776    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -5.5582   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -3.0500   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -2.7391    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -3.9052    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  3  1  0  0  0  0
 15 10  2  0  0  0  0
 18 24  1  6  0  0  0
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 35  6  1  0  0  0  0
 39 18  1  0  0  0  0
 38 21  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  4 44  1  0  0  0  0
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 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
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 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  1  0  0  0
 37 62  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0011243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC3=C([H])C(=C([H])C([H])=C3OC([H])([H])[H])C(=O)O[C@@]3([H])C([H])=C([H])OC([H])=C4[C@@]([H])(O[H])[C@@]56SS[C@@](N(C5=O)C([H])([H])[H])(C(=O)N6[C@]34[H])C([H])([H])C(C([H])=C1[H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H22N2O9S2/c1-28-25(34)27-22(31)15-12-36-8-7-18-21(15)29(27)24(33)26(28,39-40-27)11-13-3-5-16(30)19(9-13)37-20-10-14(23(32)38-18)4-6-17(20)35-2/h3-10,12,18,21-22,30-31H,11H2,1-2H3/t18-,21-,22+,26+,27+/m0/s1

> <INCHI_KEY>
HMRONKUXQQHMSE-UXNWCUSXSA-N

> <FORMULA>
C27H22N2O9S2

> <MOLECULAR_WEIGHT>
582.6

> <EXACT_MASS>
582.076672644

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
54.22240965704408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9S,24R,32R)-19,32-dihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]dotriaconta-4,7,12,14,16(31),18(30),19,21-octaene-11,27,29-trione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.6267548786666675

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.01960052133387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.397257904399417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.665031264462658

> <JCHEM_POLAR_SURFACE_AREA>
135.07

> <JCHEM_REFRACTIVITY>
144.5218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9S,24R,32R)-19,32-dihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]dotriaconta-4,7,12,14,16(31),18(30),19,21-octaene-11,27,29-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 68  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0
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 21 22  1  6
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 31 32  2  0
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 33 34  1  0
 34 35  1  0
 35 36  2  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
  8  3  1  0
 15 10  2  0
 18 24  1  6
 37 28  1  0
 35  6  1  0
 39 18  1  0
 38 21  1  0
  1 41  1  0
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 11 47  1  0
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 29 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  1
 37 62  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       6.537   0.891  -0.730  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.333   0.173  -0.765  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.109   0.825  -0.977  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.191   2.179  -1.141  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.016   2.859  -1.351  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.754   2.238  -1.406  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.704   0.854  -1.243  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.896   0.156  -1.020  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.066  -1.218  -0.798  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.175  -2.153  -0.205  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.053  -1.859   0.541  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303  -2.900   1.009  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.710  -4.216   0.720  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.829  -4.539  -0.017  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.539  -3.452  -0.465  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.688  -3.786  -1.224  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.980  -2.853   1.762  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.058  -1.978   1.309  0.00  0.00           C+0
HETATM   19  S   UNK     0      -3.613  -2.169   2.290  0.00  0.00           S+0
HETATM   20  S   UNK     0      -4.684  -0.429   1.550  0.00  0.00           S+0
HETATM   21  C   UNK     0      -3.670   0.031   0.099  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.406  -1.230  -0.648  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.943  -1.479  -1.760  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.504  -2.161  -0.045  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.035  -3.301  -0.781  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.199   1.153  -0.665  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.990   0.997  -2.016  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.307   2.244  -0.092  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.748   3.392   0.238  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.961   4.451   0.785  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.925   4.228   1.741  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.997   3.324   1.477  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.842   2.456   0.287  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.541   3.288  -0.868  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.698   3.260  -1.525  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.941   4.241  -2.321  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.959   1.582  -0.050  0.00  0.00           C+0
HETATM   38  N   UNK     0      -2.301   0.393   0.627  0.00  0.00           N+0
HETATM   39  C   UNK     0      -1.781  -0.485   1.566  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.121  -0.354   2.612  0.00  0.00           O+0
HETATM   41  H   UNK     0       7.404   0.222  -0.634  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.705   1.494  -1.648  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.539   1.615   0.137  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.156   2.706  -1.108  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.148   3.952  -1.483  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.723   0.279  -1.350  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.793  -0.775   0.802  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.122  -5.078   1.095  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.118  -5.558  -0.221  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.271  -3.050  -1.594  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.864  -2.739   2.867  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.470  -3.905   1.733  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.018  -4.242  -0.194  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.723  -3.548  -1.645  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.053  -3.126  -1.268  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.252   1.354  -0.401  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.845   1.031  -2.533  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.826   3.629   0.106  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.918   4.795   2.651  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.255   3.207   2.231  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.074   1.857   0.434  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.804   1.228  -1.158  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   50                                                       
CONECT   17   12   18   51   52                                             
CONECT   18   17   19   24   39                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26   38                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   18                                                  
CONECT   25   24   53   54   55                                             
CONECT   26   21   27   28   56                                             
CONECT   27   26   57                                                       
CONECT   28   26   29   37                                                  
CONECT   29   28   30   58                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   59                                                  
CONECT   32   31   33   60                                                  
CONECT   33   32   34   37   61                                             
CONECT   34   33   35                                                       
CONECT   35   34   36    6                                                  
CONECT   36   35                                                            
CONECT   37   33   38   28   62                                             
CONECT   38   37   39   21                                                  
CONECT   39   38   40   18                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   29                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   37                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

RDKit          3D

62 68  0  0  0  0  0  0  0  0999 V2000
    6.5370    0.8909   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    0.1725   -0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    0.8250   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    2.1793   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    2.8586   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2376   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.8542   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.1559   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -1.2177   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -2.1526   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -1.8588    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -2.8999    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -4.2158    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5389   -3.4519   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0578   -1.9780    1.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6130   -2.1686    2.2900 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6699    0.0307    0.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4058   -1.2297   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0348   -3.3008   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993    1.1529   -0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9901    0.9966   -2.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    2.2442   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    3.3921    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    4.4511    0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    4.2282    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    3.3238    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    2.4563    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5412    3.2879   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    3.2601   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    4.2412   -2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.5820   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3006    0.3932    0.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -0.4854    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.3542    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035    0.2215   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050    1.4945   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    1.6149    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.7056   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    3.9520   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.2786   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.7747    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -5.0776    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -5.5582   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -3.0500   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -2.7391    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -3.9052    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -4.2420   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -3.5483   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -3.1264   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522    1.3537   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    1.0309   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    3.6293    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    4.7954    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    3.2068    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    1.8571    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    1.2276   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
  8  3  1  0
 15 10  2  0
 18 24  1  6
 37 28  1  0
 35  6  1  0
 39 18  1  0
 38 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  6
 27 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  1
 37 62  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₂₂N₂O₉S₂

Average Mass

582.6000 Da

Monoisotopic Mass

582.07667 Da

IUPAC Name

(1R,3S,9S,24R,32R)-19,32-dihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]dotriaconta-4,7,12,14,16(31),18(30),19,21-octaene-11,27,29-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C=C1OC1=CC(C[C@@]34SS[C@]5([C@H](O)C6=COC=C[C@H](OC2=O)[C@H]6N5C3=O)C(=O)N4C)=CC=C1O

InChI Identifier

InChI=1S/C27H22N2O9S2/c1-28-25(34)27-22(31)15-12-36-8-7-18-21(15)29(27)24(33)26(28,39-40-27)11-13-3-5-16(30)19(9-13)37-20-10-14(23(32)38-18)4-6-17(20)35-2/h3-10,12,18,21-22,30-31H,11H2,1-2H3/t18-,21-,22+,26+,27+/m0/s1

InChI Key

HMRONKUXQQHMSE-UXNWCUSXSA-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
Armillaria	NPAtlas	23140424
Desarmillaria tabescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Diaryl ether
Epipolythiodioxopiperazine
Alpha-amino acid or derivatives
Thiodioxopiperazine
2,5-dioxopiperazine
Dioxopiperazine
Anisole
1-hydroxy-2-unsubstituted benzenoid
N-alkylpiperazine
N-methylpiperazine
Alkyl aryl ether
Dithiazinane
Benzenoid
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Organic disulfide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	2.83	ALOGPS
logP	2.63	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.4	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	144.52 m³·mol⁻¹	ChemAxon
Polarizability	54.22 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA018724

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Emestrin F (NP0011243)

MOL for NP0011243 (Emestrin F)

3D MOL for NP0011243 (Emestrin F)

3D SDF for NP0011243 (Emestrin F)

3D-SDF for NP0011243 (Emestrin F)

PDB for NP0011243 (Emestrin F)

3D PDB for NP0011243 (Emestrin F)

SMILES for NP0011243 (Emestrin F)

INCHI for NP0011243 (Emestrin F)

Structure for NP0011243 (Emestrin F)

3D Structure for NP0011243 (Emestrin F)