NP-MRD: Showing NP-Card for Neofusapyrone (NP0006859)

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Record Information

Version

2.0

Created at

2020-12-09 03:46:40 UTC

Updated at

2021-07-15 16:56:00 UTC

NP-MRD ID

NP0006859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neofusapyrone

Provided By

NPAtlas

Description

Fusapyrone belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Neofusapyrone is found in Fusarium. Neofusapyrone was first documented in 2004 (PMID: 15137845). Based on a literature review a small amount of articles have been published on Fusapyrone (PMID: 17256469) (PMID: 19962895) (PMID: 32762359) (PMID: 18263739).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012119073D          

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 13 67  1  6  0  0  0
 14 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  0  0  0  0
 19 74  1  1  0  0  0
 20 75  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 22 78  1  0  0  0  0
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 23 80  1  0  0  0  0
 23 81  1  0  0  0  0
 25 82  1  0  0  0  0
 27 83  1  0  0  0  0
 29 84  1  1  0  0  0
 31 85  1  1  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  1  0  0  0
 36 92  1  0  0  0  0
 37 93  1  6  0  0  0
 38 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)OC(=C1[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])\C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h12-13,15-16,18,21,24-25,27-28,31-32,35-40H,7-11,14,17,19-20H2,1-6H3/b13-12+,22-15+,23-16-/t21-,24+,25+,27+,28-,31-,32+/m1/s1

> <INCHI_KEY>
HEECQDWUNPZALD-ZBNIOBMFSA-N

> <FORMULA>
C34H54O9

> <MOLECULAR_WEIGHT>
606.797

> <EXACT_MASS>
606.376783319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.26703619301028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(3R,4E,6E,8R)-8-[(1Z,4R)-2,4-dimethyldec-1-en-1-yl]-3,9-dihydroxy-2,6-dimethylnona-4,6-dien-2-yl]-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.8395778443333337

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.106235937016887

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.096401571923816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6792956525528857

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
171.77690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(3R,4E,6E,8R)-8-[(1Z,4R)-2,4-dimethyldec-1-en-1-yl]-3,9-dihydroxy-2,6-dimethylnona-4,6-dien-2-yl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  2  0
 39 41  1  0
 13 42  1  0
 42 43  1  0
 41 24  1  0
 37 29  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  1
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 11 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 13 67  1  6
 14 68  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  1
 20 75  1  0
 22 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 25 82  1  0
 27 83  1  0
 29 84  1  1
 31 85  1  1
 32 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  1
 36 92  1  0
 37 93  1  6
 38 94  1  0
 42 95  1  0
 42 96  1  0
 43 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      -9.911  -4.056  -1.593  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.620  -2.653  -2.059  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.232  -1.767  -0.906  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.965  -2.230  -0.242  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.542  -1.398   0.901  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.231   0.042   0.681  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.139   0.404  -0.225  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.213  -0.047  -1.648  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.920   1.913  -0.244  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.529   2.527   1.019  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.412   2.660   2.221  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.297   3.088   1.106  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.302   3.138   0.028  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.015   2.504   0.367  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.527   1.519  -0.348  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.122   0.899  -1.533  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.985   0.064  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.392   0.004  -0.551  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.702  -0.588  -0.218  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.283  -1.085  -1.386  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.647   0.302   0.528  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.809   1.589  -0.297  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.253   0.560   1.932  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.053  -0.303   0.467  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.598  -1.040   1.479  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.902  -1.554   1.369  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.394  -2.283   2.414  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.634  -1.302   0.205  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.047  -1.814   0.168  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.742  -1.046   1.056  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.030  -0.738   0.898  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.160   0.776   0.642  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.511   1.076   0.478  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.874  -1.557  -0.014  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.087  -2.266  -1.086  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.660  -2.198  -2.336  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.675  -1.719  -1.188  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.989  -2.466  -2.148  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.017  -0.568  -0.743  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.607  -0.306  -1.817  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.779  -0.098  -0.601  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.982   4.646  -0.206  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.478   5.135   1.006  0.00  0.00           O+0
HETATM   44  H   UNK     0      -9.640  -4.275  -0.554  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.386  -4.787  -2.264  0.00  0.00           H+0
HETATM   46  H   UNK     0     -11.032  -4.257  -1.635  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.830  -2.680  -2.853  0.00  0.00           H+0
HETATM   48  H   UNK     0     -10.540  -2.239  -2.533  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.284  -0.699  -1.108  0.00  0.00           H+0
HETATM   50  H   UNK     0     -10.061  -1.941  -0.137  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.139  -3.271   0.189  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.185  -2.418  -1.006  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.389  -1.455   1.658  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.707  -1.933   1.420  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.902   0.397   1.723  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.126   0.659   0.459  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.200  -0.092   0.188  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.675   0.744  -2.272  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.218  -0.062  -2.055  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.596  -0.956  -1.861  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.418   2.245  -1.151  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.005   2.298  -0.422  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.329   3.740   2.605  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.123   2.058   3.069  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.450   2.602   1.888  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.048   3.544   2.086  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.629   2.731  -0.930  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.504   2.913   1.251  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.415   0.970  -2.419  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.126   1.176  -1.813  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.166  -0.222  -1.344  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.242   1.459   0.907  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.179  -0.402  -1.423  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.438  -1.495   0.438  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.807  -0.372  -1.790  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.871   1.777  -0.499  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.280   1.494  -1.265  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.365   2.439   0.300  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.375  -0.007   2.302  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.073   0.299   2.676  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.054   1.655   2.166  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.022  -1.254   2.376  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.291  -2.704   2.475  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.071  -2.871   0.538  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.515  -0.845   1.932  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.871   1.246   1.621  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.521   1.131  -0.168  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.710   2.025   0.724  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.578  -0.866  -0.543  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.514  -2.276   0.548  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.013  -3.327  -0.790  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.630  -1.908  -2.290  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.800  -0.665  -1.501  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.366  -3.387  -2.257  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.176   4.765  -0.952  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.941   5.117  -0.472  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.193   5.496   1.602  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8    9   57                                             
CONECT    8    7   58   59   60                                             
CONECT    9    7   10   61   62                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   63   64   65                                             
CONECT   12   10   13   66                                                  
CONECT   13   12   14   42   67                                             
CONECT   14   13   15   68                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   69   70   71                                             
CONECT   17   15   18   72                                                  
CONECT   18   17   19   73                                                  
CONECT   19   18   20   21   74                                             
CONECT   20   19   75                                                       
CONECT   21   19   22   23   24                                             
CONECT   22   21   76   77   78                                             
CONECT   23   21   79   80   81                                             
CONECT   24   21   25   41                                                  
CONECT   25   24   26   82                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   83                                                       
CONECT   28   26   29   39                                                  
CONECT   29   28   30   37   84                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   34   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   88                                                       
CONECT   34   31   35   89   90                                             
CONECT   35   34   36   37   91                                             
CONECT   36   35   92                                                       
CONECT   37   35   38   29   93                                             
CONECT   38   37   94                                                       
CONECT   39   28   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   24                                                       
CONECT   42   13   43   95   96                                             
CONECT   43   42   97                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

RDKit          3D

97 98  0  0  0  0  0  0  0  0999 V2000
   -9.9107   -4.0565   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6198   -2.6528   -2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2317   -1.7669   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -2.2301   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415   -1.3981    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    0.0415    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    0.4041   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2128   -0.0469   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200    1.9126   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5295    2.5266    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122    2.6603    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    3.0885    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    3.1377    0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0151    2.5036    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.5185   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.8990   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    0.9847    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.0038   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.5875   -0.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2830   -1.0855   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    0.3017    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8088    1.5892   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.5602    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.3025    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0396    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -1.5543    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940   -2.2830    2.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344   -1.3020    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -1.8141    0.1676 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7421   -1.0456    1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295   -0.7378    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1598    0.7760    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5113    1.0759    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -1.5574   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0871   -2.2657   -1.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6596   -2.1983   -2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754   -1.7190   -1.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9894   -2.4655   -2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.5680   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075   -0.3059   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789   -0.0976   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    4.6462   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    5.1346    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6398   -4.2754   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3863   -4.7871   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0320   -4.2573   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299   -2.6795   -2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5398   -2.2391   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2836   -0.6985   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607   -1.9407   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1393   -3.2714    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854   -2.4180   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3890   -1.4547    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070   -1.9328    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9021    0.3972    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258    0.6588    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.0918    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.7435   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2183   -0.0620   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -0.9555   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    2.2450   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0053    2.2983   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    3.7395    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    2.0580    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4504    2.6015    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    3.5439    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    2.7314   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    2.9127    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    0.9698   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    1.1764   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.2217   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.4593    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -0.4018   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -1.4948    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.3721   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    1.7771   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797    1.4941   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    2.4394    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.0068    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.2987    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.6548    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.2543    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -2.7043    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -2.8706    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   -0.8446    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.2462    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5212    1.1307   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7104    2.0249    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781   -0.8660   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5142   -2.2763    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0133   -3.3270   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6303   -1.9077   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -0.6646   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656   -3.3868   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    4.7647   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    5.1169   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934    5.4962    1.6022 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 37 38  1  0
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 37 29  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  1
  8 58  1  0
  8 59  1  0
  8 60  1  0
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 43 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-(4-Deoxy-beta-xylohexapyranosyl)-4-hydroxy-6-(2-hydroxy-7-hydroxymethyl-1,1,5,9,11-pentamethyl-3,5,8-heptadecatrienyl)-2H-pyran-2-one	MeSH
Fusapyrone	MeSH

Chemical Formula

C₃₄H₅₄O₉

Average Mass

606.7970 Da

Monoisotopic Mass

606.37678 Da

IUPAC Name

3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(3R,4E,6E,8R)-8-[(1Z,4R)-2,4-dimethyldec-1-en-1-yl]-3,9-dihydroxy-2,6-dimethylnona-4,6-dien-2-yl]-4-hydroxy-2H-pyran-2-one

Traditional Name

3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(3R,4E,6E,8R)-8-[(1Z,4R)-2,4-dimethyldec-1-en-1-yl]-3,9-dihydroxy-2,6-dimethylnona-4,6-dien-2-yl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)C\C(C)=C/C(CO)\C=C(/C)\C=C\C(O)C(C)(C)C1=CC(O)=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1

InChI Identifier

InChI=1S/C34H54O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h12-13,15-16,18,21,24-25,27-28,31-32,35-40H,7-11,14,17,19-20H2,1-6H3/b13-12+,22-15+,23-16-/t21?,24?,25-,27-,28?,31+,32-/m0/s1

InChI Key

HEECQDWUNPZALD-ZBNIOBMFSA-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
Fusarium	NPAtlas	17256469

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Farsesane sesquiterpenoid
Long chain fatty alcohol
C-glycosyl compound
Glycosyl compound
Fatty alcohol
Pyranone
Fatty acyl
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Lactone
Secondary alcohol
Organoheterocyclic compound
Dialkyl ether
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.93	ALOGPS
logP	3.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	171.78 m³·mol⁻¹	ChemAxon
Polarizability	70.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007275

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046718

Chemspider ID

31146240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54684865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hiramatsu F, Miyajima T, Murayama T, Takahashi K, Koseki T, Shiono Y: Isolation and structure elucidation of neofusapyrone from a marine-derived Fusarium species, and structural revision of fusapyrone and deoxyfusapyrone. J Antibiot (Tokyo). 2006 Nov;59(11):704-9. doi: 10.1038/ja.2006.94. [PubMed:17256469 ]
Honma M, Kudo S, Takada N, Tanaka K, Miura T, Hashimoto M: Novel neofusapyrones isolated from Verticillium dahliae as potent antifungal substances. Bioorg Med Chem Lett. 2010 Jan 15;20(2):709-12. doi: 10.1016/j.bmcl.2009.11.063. Epub 2009 Dec 3. [PubMed:19962895 ]
Zhen X, Mao MJ, Wang RZ, Chang SS, Xiao TM, Wu YX, Yu LY, Song YL, Chen MH, Si SY: Fusapyrone A, a gamma-pyrone derived from a desert Fusarium sp. J Asian Nat Prod Res. 2021 May;23(5):504-511. doi: 10.1080/10286020.2020.1794857. Epub 2020 Aug 7. [PubMed:32762359 ]
Favilla M, Pascale M, Ricelli A, Evidente A, Amalfitano C, Altomare C: Inhibition of species of the Aspergillus section Nigri and ochratoxin a production in grapes by fusapyrone. Appl Environ Microbiol. 2008 Apr;74(7):2248-53. doi: 10.1128/AEM.01998-07. Epub 2008 Feb 8. [PubMed:18263739 ]
Altomare C, Pengue R, Favilla M, Evidente A, Visconti A: Structure-activity relationships of derivatives of fusapyrone, an antifungal metabolite of Fusarium semitectum. J Agric Food Chem. 2004 May 19;52(10):2997-3001. doi: 10.1021/jf035233z. [PubMed:15137845 ]

Showing NP-Card for Neofusapyrone (NP0006859)

MOL for NP0006859 (Neofusapyrone)

3D MOL for NP0006859 (Neofusapyrone)

3D SDF for NP0006859 (Neofusapyrone)

3D-SDF for NP0006859 (Neofusapyrone)

PDB for NP0006859 (Neofusapyrone)

3D PDB for NP0006859 (Neofusapyrone)

SMILES for NP0006859 (Neofusapyrone)

INCHI for NP0006859 (Neofusapyrone)

Structure for NP0006859 (Neofusapyrone)

3D Structure for NP0006859 (Neofusapyrone)