NP-MRD: Showing NP-Card for isariotin J (NP0040899)

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Record Information

Version

2.0

Created at

2021-06-20 22:56:31 UTC

Updated at

2021-06-30 00:15:07 UTC

NP-MRD ID

NP0040899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isariotin J

Provided By

JEOL Database JEOL Logo

Description

isariotin J is found in Isaria tenuipes. isariotin J was first documented in 2011 (Bunyapaiboonsri, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100563D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100563D          

 62 63  0  0  0  0            999 V2000
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    2.3455    4.1242    0.8219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9860    3.3140   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    2.2872    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1486   -4.8835   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -5.8003    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -5.1021   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -3.0015   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -3.6874    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7513   -3.9500    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.8762    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2609    6.1201    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    7.1834    3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    6.8346    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    5.6577   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    2.9035   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    4.4547   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    3.6294   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    3.4629    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.7381   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.8024    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 27  1  0  0  0  0
 15 14  1  0  0  0  0
 27 26  1  0  0  0  0
 14 12  1  0  0  0  0
 17 19  1  0  0  0  0
 12 11  1  0  0  0  0
 26 23  1  0  0  0  0
 11 10  2  0  0  0  0
 23 22  1  0  0  0  0
 10  9  1  0  0  0  0
 22 21  2  0  0  0  0
 12 13  2  0  0  0  0
 21 19  1  0  0  0  0
  9  8  1  0  0  0  0
 17 26  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  6  0  0  0
  5  4  1  0  0  0  0
 16 15  1  0  0  0  0
  4  3  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  2  0  0  0  0
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  2  1  1  0  0  0  0
 26 60  1  1  0  0  0
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  1 30  1  0  0  0  0
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  1 32  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])=C([H])C(=O)[C@]2(O[H])C([H])([H])[C@]1([H])N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO6/c1-3-4-5-6-7-8-9-10-11-12-19(25)23-16-15-22(27)18(24)14-13-17(28-2)20(22)29-21(16)26/h3-4,11-14,16-17,20-21,26-27H,5-10,15H2,1-2H3,(H,23,25)/b4-3+,12-11+/t16-,17+,20-,21+,22+/m0/s1

> <INCHI_KEY>
HYAAONWBPLQURA-NCICKVJWSA-N

> <FORMULA>
C22H33NO6

> <MOLECULAR_WEIGHT>
407.507

> <EXACT_MASS>
407.230787787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.35594543140403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-5-oxo-3,4,4a,5,8,8a-hexahydro-2H-1-benzopyran-3-yl]dodeca-2,10-dienamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.926659401666665

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214523250363754

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58312839196103

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22308475209687761

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
112.10489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-5-oxo-3,4,8,8a-tetrahydro-2H-1-benzopyran-3-yl]dodeca-2,10-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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    4.7073    4.5621    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2609    6.1201    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9389    3.6294   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2130    0.8024    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0
 28 29  1  0
 28 27  1  0
 15 14  1  0
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 26 23  1  0
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 23 22  1  0
 10  9  1  0
 22 21  2  0
 12 13  2  0
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  9  8  1  0
 17 26  1  0
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 17 18  1  6
  5  4  1  0
 16 15  1  0
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 23 24  1  0
  3  2  2  0
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  2  1  1  0
 26 60  1  1
 24 25  1  0
 16 51  1  0
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 15 50  1  6
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 23 56  1  6
 22 55  1  0
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 18 53  1  0
 29 62  1  0
 14 49  1  0
 11 48  1  0
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 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.998  -8.107  -3.841  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.171  -7.957  -2.365  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.420  -7.151  -1.600  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.592  -7.003  -0.115  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.924  -5.569   0.309  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.298  -5.101  -0.182  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.618  -3.693   0.328  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.990  -3.224  -0.167  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.386  -1.849   0.381  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.513  -0.740  -0.131  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.767   0.050   0.657  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.934   1.127   0.065  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.905   1.369  -1.134  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.191   1.803   0.999  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.257   2.857   0.602  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.051   3.769   1.795  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.100   4.816   1.410  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.517   5.702   0.439  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.529   5.660   2.616  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.839   5.788   3.625  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.787   6.437   2.495  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.607   6.226   1.458  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.411   5.168   0.403  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.707   4.562   0.260  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.875   3.854  -0.961  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.345   4.124   0.822  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.986   3.314  -0.319  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.052   2.287   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.657   1.377   0.916  0.00  0.00           O+0
HETATM   30  H   UNK     0      -0.775  -9.150  -4.086  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.187  -7.484  -4.228  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.922  -7.823  -4.355  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.964  -8.548  -1.912  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.376  -6.563  -2.055  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.347  -7.302   0.366  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.365  -7.684   0.261  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.899  -5.519   1.405  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.149  -4.883  -0.056  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.068  -5.800   0.165  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.327  -5.102  -1.277  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.839  -3.002  -0.012  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.602  -3.687   1.425  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.001  -3.205  -1.264  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.751  -3.950   0.144  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.384  -1.876   1.477  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.418  -1.634   0.077  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.509  -0.584  -1.210  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.756  -0.078   1.732  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.161   1.474   1.954  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.747   3.462  -0.173  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.879   4.255   2.120  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.405   3.174   2.647  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.261   6.120   0.854  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.982   7.183   3.256  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.504   6.835   1.364  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.139   5.658  -0.540  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.337   2.904  -0.934  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.556   4.455  -1.817  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.939   3.629  -1.076  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.804   3.463   1.571  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.826   1.738  -0.920  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.213   0.802   0.362  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   33                                                  
CONECT    3    4    2   34                                                  
CONECT    4    5    3   35   36                                             
CONECT    5    6    4   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    9    7   43   44                                             
CONECT    9   10    8   45   46                                             
CONECT   10   11    9   47                                                  
CONECT   11   12   10   48                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12   49                                                  
CONECT   15   28   14   16   50                                             
CONECT   16   15   17   51   52                                             
CONECT   17   19   26   18   16                                             
CONECT   18   17   53                                                       
CONECT   19   17   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   54                                                  
CONECT   22   23   21   55                                                  
CONECT   23   26   22   24   56                                             
CONECT   24   23   25                                                       
CONECT   25   24   57   58   59                                             
CONECT   26   27   23   17   60                                             
CONECT   27   28   26                                                       
CONECT   28   15   29   27   61                                             
CONECT   29   28   62                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -0.9984   -8.1072   -3.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -7.9573   -2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -7.1506   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -7.0028   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -5.5686    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -5.1007   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -3.6932    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -3.2235   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -1.8488    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130   -0.7403   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    0.0500    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.1273    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6075    6.2259    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    5.1676    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7073    4.5621    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    3.8539   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    4.1242    0.8219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9860    3.3140   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    2.2872    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6571    1.3771    0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -9.1500   -4.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -7.4837   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -7.8231   -4.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -8.5483   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -6.5632   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -7.3022    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -7.6843    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -5.5190    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -4.8835   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -5.8003    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -5.1021   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -3.0015   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -3.6874    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -3.2047   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -3.9500    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.8762    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -1.6335    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -0.5836   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.0777    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.4741    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    3.4617   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    4.2552    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    3.1744    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    6.1201    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    7.1834    3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    6.8346    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    5.6577   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    2.9035   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    4.4547   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    3.6294   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    3.4629    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.7381   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.8024    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 28  1  0
 28 29  1  0
 28 27  1  0
 15 14  1  0
 27 26  1  0
 14 12  1  0
 17 19  1  0
 12 11  1  0
 26 23  1  0
 11 10  2  0
 23 22  1  0
 10  9  1  0
 22 21  2  0
 12 13  2  0
 21 19  1  0
  9  8  1  0
 17 26  1  0
  8  7  1  0
 19 20  2  0
  7  6  1  0
  6  5  1  0
 17 18  1  6
  5  4  1  0
 16 15  1  0
  4  3  1  0
 23 24  1  0
  3  2  2  0
 16 17  1  0
  2  1  1  0
 26 60  1  1
 24 25  1  0
 16 51  1  0
 16 52  1  0
 15 50  1  6
 28 61  1  6
 23 56  1  6
 22 55  1  0
 21 54  1  0
 18 53  1  0
 29 62  1  0
 14 49  1  0
 11 48  1  0
 10 47  1  0
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  3 34  1  0
  2 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃NO₆

Average Mass

407.5070 Da

Monoisotopic Mass

407.23079 Da

IUPAC Name

(2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-5-oxo-3,4,4a,5,8,8a-hexahydro-2H-1-benzopyran-3-yl]dodeca-2,10-dienamide

Traditional Name

(2E,10E)-N-[(2R,3S,4aS,8R,8aS)-2,4a-dihydroxy-8-methoxy-5-oxo-3,4,8,8a-tetrahydro-2H-1-benzopyran-3-yl]dodeca-2,10-dienamide

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])=C([H])C(=O)[C@]2(O[H])C([H])([H])[C@]1([H])N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H33NO6/c1-3-4-5-6-7-8-9-10-11-12-19(25)23-16-15-22(27)18(24)14-13-17(28-2)20(22)29-21(16)26/h3-4,11-14,16-17,20-21,26-27H,5-10,15H2,1-2H3,(H,23,25)/b4-3+,12-11+/t16-,17+,20-,21+,22+/m0/s1

InChI Key

HYAAONWBPLQURA-NCICKVJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Cordyceps tenuipes	JEOL database	Bunyapaiboonsri, T., et al, Phyto. Lett. 4, 283 (2011)

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	2.57	ALOGPS
logP	2.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	112.1 m³·mol⁻¹	ChemAxon
Polarizability	45.36 Å³	ChemAxon
Number of Rings	2	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

Bunyapaiboonsri, T., et al. (2011). Bunyapaiboonsri, T., et al, Phyto. Lett. 4, 283 (2011). Phyto. Lett..

Showing NP-Card for isariotin J (NP0040899)

MOL for NP0040899 (isariotin J)

3D MOL for NP0040899 (isariotin J)

3D SDF for NP0040899 (isariotin J)

3D-SDF for NP0040899 (isariotin J)

PDB for NP0040899 (isariotin J)

3D PDB for NP0040899 (isariotin J)

SMILES for NP0040899 (isariotin J)

INCHI for NP0040899 (isariotin J)

Structure for NP0040899 (isariotin J)

3D Structure for NP0040899 (isariotin J)