NP-MRD: Showing NP-Card for Fusicoccin A (NP0021723)

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Record Information

Version

2.0

Created at

2021-01-06 07:00:00 UTC

Updated at

2021-07-15 17:37:06 UTC

NP-MRD ID

NP0021723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fusicoccin A

Provided By

NPAtlas

Description

Fusicoccin A is found in Fusicoccum and Diaporthe amygdali. Fusicoccin A was first documented in 1968 (PMID: 5697762). Based on a literature review very few articles have been published on Fusicoccin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

104107  0  0  0  0            999 V2000
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    4.6882   -2.6854    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108013D          

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    5.8931    6.1610   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.6036    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    0.4463   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
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  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  4 52  1  0  0  0  0
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 47103  1  1  0  0  0
 48104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=C2[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])OC(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])\C(=C([H])/[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])OC([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1

> <INCHI_KEY>
KXTYBXCEQOANSX-WYKQKOHHSA-N

> <FORMULA>
C36H56O12

> <MOLECULAR_WEIGHT>
680.8226

> <EXACT_MASS>
680.377177256

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.53591145422638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1E,3R,4S,8R,9R,11S,14S)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.3542345273333347

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.114689241138223

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.244497904529654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0107386395892135

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
175.76120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1E,3R,4S,8R,9R,11S,14S)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
    5.2563   -1.7386    2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -2.6854    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -2.8480    0.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5651   -3.1174    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822   -4.0663   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -1.6857   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.2921   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.0106   -1.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2215    0.5429   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.9515   -0.3231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3304    1.2935   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  6
 10 61  1  1
 12 62  1  1
 15 63  1  6
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  6
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  1
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  1
 36 91  1  1
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  6
 39 96  1  0
 40 97  1  1
 41 98  1  0
 42 99  1  6
 45100  1  0
 45101  1  0
 45102  1  0
 47103  1  1
 48104  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       5.256  -1.739   2.308  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.688  -2.685   1.574  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.069  -2.848   0.146  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.565  -3.117   0.105  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.382  -4.066  -0.420  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.846  -1.686  -0.576  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.508  -1.292  -0.572  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.452  -0.011  -1.378  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.221   0.543  -1.526  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.637   0.952  -0.323  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.330   1.294  -0.496  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.643   0.515  -0.008  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.543  -0.161  -0.937  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.064   0.427  -1.962  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.021   1.720  -2.566  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.005   1.597  -4.131  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.331   2.922  -2.150  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.750   3.420  -0.911  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.236   4.580  -0.343  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.691   5.105   0.968  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.340   5.180  -1.021  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.068  -0.637  -2.550  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.229  -1.849  -2.374  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.893  -3.032  -2.590  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.923  -1.640  -0.886  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.751  -2.492  -0.505  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.157  -1.845  -0.148  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.583  -1.381   1.019  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.955  -1.833   1.450  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.592  -2.844   0.590  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.841  -3.235   1.055  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.770  -2.213   1.132  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.622  -2.331   2.844  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.523  -1.377   3.333  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.186  -0.538   2.116  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.874   0.104   2.218  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.825  -0.764   2.821  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.458   1.034   1.136  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.724   2.119   1.678  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.503   1.970   0.345  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.801   3.187   0.428  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.695   2.260  -0.557  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.515   3.272  -0.007  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.746   4.398  -0.778  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.606   5.504  -0.251  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.235   4.500  -1.924  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.443   0.959  -0.719  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.590   1.111  -1.492  0.00  0.00           O+0
HETATM   49  H   UNK     0       5.997  -1.093   1.848  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.024  -1.571   3.343  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.943  -3.324   2.062  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.930  -2.848  -0.898  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.710  -4.220   0.225  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.088  -2.579   0.922  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.296  -4.087  -0.201  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.601  -4.204  -1.493  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.821  -4.946   0.111  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.807  -2.036  -0.944  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.271  -1.126   0.516  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.869  -0.243  -2.377  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.632   0.022   0.322  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.022  -0.320   0.497  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.143   2.066  -2.479  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.004   1.364  -4.530  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.725   2.567  -4.583  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.361   0.745  -4.424  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.647   3.820  -2.851  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.235   2.996  -2.343  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.769   6.225   0.843  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.757   4.781   1.079  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.054   4.839   1.815  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.942  -0.606  -1.881  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.310  -0.383  -3.574  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.299  -1.753  -2.974  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.678  -2.912  -3.147  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.089  -2.235  -1.215  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.959  -3.574  -0.624  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.411  -2.294   0.501  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.894  -2.493  -0.592  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.617  -0.932   1.540  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.998  -3.775   0.498  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.819  -2.384  -0.423  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.740  -2.657   1.491  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.449  -1.517   1.950  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.959  -1.701   0.180  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.483  -2.360   3.508  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.244  -3.365   2.719  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.726  -2.007   3.704  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.015  -0.775   4.136  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.978   0.289   2.153  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.055   0.867   3.096  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.987  -1.855   2.721  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.777  -0.600   3.932  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.224  -0.483   2.502  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.423   1.498   0.763  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.134   1.826   2.408  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.864   1.666   1.346  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.914   3.680  -0.420  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.343   2.539  -1.569  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.530   5.080   0.178  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.058   6.116   0.503  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.893   6.161  -1.087  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.711   0.604   0.302  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.511   0.446  -2.243  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    1    3   51                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   52   53   54                                             
CONECT    5    3   55   56   57                                             
CONECT    6    3    7                                                       
CONECT    7    6    8   58   59                                             
CONECT    8    7    9   47   60                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   40   61                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   38   62                                             
CONECT   13   12   14   25                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17   63                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   18   67   68                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   69   70   71                                             
CONECT   21   19                                                            
CONECT   22   14   23   72   73                                             
CONECT   23   22   24   25   74                                             
CONECT   24   23   75                                                       
CONECT   25   23   26   27   13                                             
CONECT   26   25   76   77   78                                             
CONECT   27   25   28   79                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   33   80                                             
CONECT   30   29   31   81   82                                             
CONECT   31   30   32                                                       
CONECT   32   31   83   84   85                                             
CONECT   33   29   34   86   87                                             
CONECT   34   33   35   88   89                                             
CONECT   35   34   36   28   90                                             
CONECT   36   35   37   38   91                                             
CONECT   37   36   92   93   94                                             
CONECT   38   36   39   12   95                                             
CONECT   39   38   96                                                       
CONECT   40   10   41   42   97                                             
CONECT   41   40   98                                                       
CONECT   42   40   43   47   99                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  100  101  102                                             
CONECT   46   44                                                            
CONECT   47   42   48    8  103                                             
CONECT   48   47  104                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   12                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  214    0
END

RDKit          3D

104107  0  0  0  0  0  0  0  0999 V2000
    5.2563   -1.7386    2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -2.6854    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694   -2.8480    0.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5651   -3.1174    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822   -4.0663   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -1.6857   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.2921   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.0106   -1.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2215    0.5429   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.9515   -0.3231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3304    1.2935   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    0.5145   -0.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5433   -0.1607   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.4270   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.7196   -2.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0045    1.5973   -4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    2.9216   -2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    3.4202   -0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    4.5800   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    5.1054    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    5.1798   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -0.6370   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -1.8495   -2.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8926   -3.0318   -2.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -1.6403   -0.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7508   -2.4918   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -1.8454   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.3814    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -1.8325    1.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5918   -2.8439    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8410   -3.2350    1.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7703   -2.2126    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225   -2.3307    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.3772    3.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -0.5383    2.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8740    0.1042    2.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8245   -0.7639    2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    1.0343    1.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7235    2.1187    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    1.9705    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8007    3.1871    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    2.2605   -0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5152    3.2715   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    4.3983   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    5.5040   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    4.4999   -1.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    0.9589   -0.7189 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5113    0.4463   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Fusicoccin-a	MeSH

Chemical Formula

C₃₆H₅₆O₁₂

Average Mass

680.8226 Da

Monoisotopic Mass

680.37718 Da

IUPAC Name

(2S)-2-[(1E,3R,4S,8R,9R,11S,14S)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O

InChI Identifier

InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1

InChI Key

KXTYBXCEQOANSX-WYKQKOHHSA-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
Fusicoccum	NPAtlas	5697762
Fusicoccum amygdali	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Fusicoccum amygdali Del	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fusicoccane diterpenoid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

acetate ester (CHEBI:51015 )

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	2.42	ALOGPS
logP	1.35	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.76 m³·mol⁻¹	ChemAxon
Polarizability	73.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007243

HMDB ID

Not Available

DrugBank ID

DB01780

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00000884

Chemspider ID

394625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fusicoccin

METLIN ID

Not Available

PubChem Compound

447573

PDB ID

Not Available

ChEBI ID

51015

Good Scents ID

Not Available

References

General References

Ballio A, Brufani M, Casinovi CG, Cerrini S, Fedeli W, Pellicciari R, Santurbano B, Vaciago A: The structure of fusicoccin A. Experientia. 1968 Jun 15;24(6):631-5. doi: 10.1007/BF02153818. [PubMed:5697762 ]

Showing NP-Card for Fusicoccin A (NP0021723)

MOL for NP0021723 (Fusicoccin A)

3D MOL for NP0021723 (Fusicoccin A)

3D SDF for NP0021723 (Fusicoccin A)

3D-SDF for NP0021723 (Fusicoccin A)

PDB for NP0021723 (Fusicoccin A)

3D PDB for NP0021723 (Fusicoccin A)

SMILES for NP0021723 (Fusicoccin A)

INCHI for NP0021723 (Fusicoccin A)

Structure for NP0021723 (Fusicoccin A)

3D Structure for NP0021723 (Fusicoccin A)