NP-MRD: Showing NP-Card for Isaridin F (NP0011910)

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Record Information

Version

2.0

Created at

2021-01-05 21:27:13 UTC

Updated at

2021-07-15 17:10:18 UTC

NP-MRD ID

NP0011910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isaridin F

Provided By

NPAtlas

Description

Isaridin F is found in Beauveria felina. Isaridin F was first documented in 2013 (PMID: 23822585). Based on a literature review very few articles have been published on 3-benzyl-9-ethyl-1,10-dihydroxy-5,8-dimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012121573D          

 97 99  0  0  0  0            999 V2000
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   -2.0568   -2.5836    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 20 68  1  0  0  0  0
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 28 78  1  0  0  0  0
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 32 81  1  0  0  0  0
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 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
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 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 46 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N5O7/c1-8-25-30(41)35-17-16-28(40)46-27(19-21(2)3)33(44)39-18-12-15-26(39)31(42)36-24(20-23-13-10-9-11-14-23)32(43)38(7)29(22(4)5)34(45)37(25)6/h9-11,13-14,21-22,24-27,29H,8,12,15-20H2,1-7H3,(H,35,41)(H,36,42)/t24-,25+,26+,27+,29+/m1/s1

> <INCHI_KEY>
VRGLAEXTCRCECS-UHFFFAOYSA-N

> <FORMULA>
C34H51N5O7

> <MOLECULAR_WEIGHT>
641.81

> <EXACT_MASS>
641.378849002

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.01502595450526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,16S,21aS)-3-benzyl-9-ethyl-5,8-dimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.2187669633333313

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.327621214679159

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.513565920602165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9429379105266014

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
171.33480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,16S,21aS)-3-benzyl-9-ethyl-6-isopropyl-5,8-dimethyl-16-(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 33 34  2  0
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 35 36  2  0
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 37 38  1  0
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 45 46  1  0
 45  3  1  0
 23 19  1  0
 34 29  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  1
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 12 58  1  1
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 14 61  1  6
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 15 64  1  0
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 27 76  1  6
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 30 79  1  0
 31 80  1  0
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 38 84  1  0
 38 85  1  0
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 39 87  1  1
 40 88  1  1
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 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.143  -3.676   2.152  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.749  -4.139   0.754  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.914  -2.983  -0.235  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.559  -3.350  -1.612  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.529  -3.686  -2.372  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.250  -3.356  -2.134  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.900  -3.926  -1.517  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.561  -3.027  -0.484  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.042  -1.775  -1.090  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.926  -1.687  -2.354  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.579  -0.777  -0.317  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.552  -1.028   0.626  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.743  -1.840   0.114  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.254  -1.047  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.063   0.104  -0.867  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.648  -2.190  -1.339  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.028   0.086   1.449  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.928  -0.311   2.314  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.658   1.441   1.424  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.593   2.569   1.194  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.756   3.807   1.480  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.448   3.291   0.832  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.383   2.034   1.667  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.165   1.242   1.529  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.175   0.187   2.239  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.009   1.478   0.746  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.167   1.490  -0.681  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.429   2.851  -1.271  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.593   3.593  -0.860  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.809   3.573  -1.532  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.886   4.300  -1.105  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.816   5.087   0.011  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.628   5.141   0.717  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.535   4.392   0.268  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.123   0.510  -1.225  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.732  -0.104  -2.307  0.00  0.00           O+0
HETATM   37  N   UNK     0      -2.391   0.095  -0.812  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.384  -0.215  -1.877  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.884  -0.110   0.523  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.787   1.005   1.004  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.022   1.209   0.208  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.030   0.876   2.487  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.695  -1.391   0.580  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.776  -1.430   1.256  0.00  0.00           O+0
HETATM   45  N   UNK     0      -3.300  -2.565  -0.096  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.319  -3.421  -0.674  0.00  0.00           C+0
HETATM   47  H   UNK     0      -1.527  -4.227   2.867  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.057  -2.584   2.219  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.202  -3.926   2.372  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.393  -4.984   0.498  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.700  -4.486   0.736  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.318  -2.107   0.099  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.108  -2.895  -3.085  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.766  -4.919  -1.063  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.721  -4.096  -2.284  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.921  -2.765   0.360  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.366  -3.669  -0.047  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.018  -1.790   1.349  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.510  -1.818   0.968  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.539  -2.907   0.002  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.846  -1.280  -1.988  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.405   0.265   0.166  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.396   0.906  -1.249  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.017   0.197  -1.484  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.283  -2.308  -0.440  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.296  -3.138  -1.767  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.252  -1.666  -2.109  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.910   2.692   0.156  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.423   2.546   1.915  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.629   3.871   2.580  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.118   4.708   0.994  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.637   3.990   0.994  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.716   3.080  -0.212  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.407   2.488   2.745  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.906   1.691   1.270  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.839   1.238  -1.195  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.523   3.455  -1.268  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.561   2.647  -2.384  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.829   2.942  -2.409  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.821   4.241  -1.685  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.698   5.645   0.310  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.581   5.764   1.598  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.650   4.489   0.872  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.916  -0.978  -2.575  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.564   0.656  -2.531  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.324  -0.580  -1.494  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.098  -0.297   1.283  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.190   1.951   0.878  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.738   0.370   0.183  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.787   1.622  -0.767  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.594   2.030   0.742  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.151   1.905   2.894  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.136   0.433   2.933  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.978   0.359   2.731  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.636  -3.020  -1.662  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.210  -3.396   0.006  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.027  -4.466  -0.785  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   45   52                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   53                                                  
CONECT    7    6    8   54   55                                             
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   16   61                                             
CONECT   15   14   62   63   64                                             
CONECT   16   14   65   66   67                                             
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   68   69                                             
CONECT   21   20   22   70   71                                             
CONECT   22   21   23   72   73                                             
CONECT   23   22   24   19   74                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   75                                                  
CONECT   27   26   28   35   76                                             
CONECT   28   27   29   77   78                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31   79                                                  
CONECT   31   30   32   80                                                  
CONECT   32   31   33   81                                                  
CONECT   33   32   34   82                                                  
CONECT   34   33   29   83                                                  
CONECT   35   27   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   84   85   86                                             
CONECT   39   37   40   43   87                                             
CONECT   40   39   41   42   88                                             
CONECT   41   40   89   90   91                                             
CONECT   42   40   92   93   94                                             
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46    3                                                  
CONECT   46   45   95   96   97                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  198    0
END

RDKit          3D

97 99  0  0  0  0  0  0  0  0999 V2000
   -2.1427   -3.6762    2.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -4.1392    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -2.9827   -0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5586   -3.3503   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -3.6859   -2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -3.3562   -2.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -3.9265   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -3.0270   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -1.7749   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.6871   -2.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.7767   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.0284    0.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7428   -1.8396    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553   -1.2540   -1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    0.1038   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -2.1896   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    0.0859    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -0.3107    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.4411    1.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    2.5690    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    3.8071    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.2914    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    2.0339    1.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1645    1.2419    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.1869    2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.4780    0.7459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.4902   -0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4285    2.8507   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    3.5932   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    3.5729   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    4.3004   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    5.0866    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    5.1411    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    4.3919    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.5104   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -0.1042   -2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.0945   -0.8122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.2152   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.1101    0.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7874    1.0054    1.0038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0220    1.2093    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    0.8764    2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -1.3909    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -1.4301    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -2.5651   -0.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -3.4212   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -4.2270    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.5836    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -3.9260    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -4.9841    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -4.4855    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.1066    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -2.8946   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -4.9191   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -4.0955   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -2.7649    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.6691   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.7903    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -1.8182    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   -2.9066    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -1.2795   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    0.2647    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962    0.9063   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169    0.1969   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -2.3084   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -3.1375   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516   -1.6657   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    2.6924    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    2.5460    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    3.8706    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    4.7082    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    3.9898    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    3.0804   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.4882    2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    1.6910    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.2379   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    3.4547   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    2.6466   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    2.9421   -2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    4.2410   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982    5.6453    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    5.7641    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    4.4885    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -0.9781   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    0.6556   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245   -0.5800   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -0.2973    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.9514    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380    0.3699    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    1.6216   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944    2.0300    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    1.9047    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.4331    2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777    0.3593    2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -3.0202   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -3.3963    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270   -4.4663   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
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 14 15  1  0
 14 16  1  0
 12 17  1  0
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 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  1  0
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 39 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45  3  1  0
 23 19  1  0
 34 29  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  1
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 12 58  1  1
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 41 89  1  0
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 42 94  1  0
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 46 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₅₁N₅O₇

Average Mass

641.8100 Da

Monoisotopic Mass

641.37885 Da

IUPAC Name

(3R,6S,9S,16S,21aS)-3-benzyl-9-ethyl-5,8-dimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

(3R,6S,9S,16S,21aS)-3-benzyl-9-ethyl-6-isopropyl-5,8-dimethyl-16-(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC1N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC1=O

InChI Identifier

InChI=1S/C34H51N5O7/c1-8-25-30(41)35-17-16-28(40)46-27(19-21(2)3)33(44)39-18-12-15-26(39)31(42)36-24(20-23-13-10-9-11-14-23)32(43)38(7)29(22(4)5)34(45)37(25)6/h9-11,13-14,21-22,24-27,29H,8,12,15-20H2,1-7H3,(H,35,41)(H,36,42)

InChI Key

VRGLAEXTCRCECS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Beauveria felina	NPAtlas	23822585

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	2.84	ALOGPS
logP	2.22	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	171.33 m³·mol⁻¹	ChemAxon
Polarizability	68.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007185

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chung YM, El-Shazly M, Chuang DW, Hwang TL, Asai T, Oshima Y, Ashour ML, Wu YC, Chang FR: Suberoylanilide hydroxamic acid, a histone deacetylase inhibitor, induces the production of anti-inflammatory cyclodepsipeptides from Beauveria felina. J Nat Prod. 2013 Jul 26;76(7):1260-6. doi: 10.1021/np400143j. Epub 2013 Jul 3. [PubMed:23822585 ]

Showing NP-Card for Isaridin F (NP0011910)

MOL for NP0011910 (Isaridin F)

3D MOL for NP0011910 (Isaridin F)

3D SDF for NP0011910 (Isaridin F)

3D-SDF for NP0011910 (Isaridin F)

PDB for NP0011910 (Isaridin F)

3D PDB for NP0011910 (Isaridin F)

SMILES for NP0011910 (Isaridin F)

INCHI for NP0011910 (Isaridin F)

Structure for NP0011910 (Isaridin F)

3D Structure for NP0011910 (Isaridin F)