NP-MRD: Showing NP-Card for Pestaloquinol A (NP0009752)

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Record Information

Version

2.0

Created at

2021-01-05 19:19:19 UTC

Updated at

2021-07-15 17:04:09 UTC

NP-MRD ID

NP0009752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestaloquinol A

Provided By

NPAtlas

Description

Pestaloquinol A is found in Pestalotiopsis sp.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

100108  0  0  0  0            999 V2000
   -5.0070    1.9243    6.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    1.3276    5.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5229    1.0166    3.0696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2064    1.2675    2.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3086    0.5943    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120343D          

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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 32 48  1  0  0  0  0
 48  6  1  0  0  0  0
 23  9  1  0  0  0  0
 34 24  1  0  0  0  0
 43 35  1  0  0  0  0
 18 10  1  0  0  0  0
 48 23  1  0  0  0  0
 20 18  1  0  0  0  0
 46 33  1  0  0  0  0
 45 43  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  6  0  0  0
  8 61  1  0  0  0  0
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 14 67  1  0  0  0  0
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 15 69  1  6  0  0  0
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 20 73  1  6  0  0  0
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 42 98  1  0  0  0  0
 45 99  1  1  0  0  0
 48100  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0009752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]23O[C@@]2([H])C(=O)[C@]24C(=C([H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]2([H])[C@@]2([H])C5=C([C@]6([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]66O[C@@]6([H])C5=O)[C@]4([H])O[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])OC1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O10/c1-7-9-11-13-19-23-24-25(30-37(32(47-37)27(24)41)16-22(40)35(5,6)46-30)31(44-19)38-18(17-43-20(26(23)38)14-12-10-8-2)29-36(33(48-36)28(38)42)15-21(39)34(3,4)45-29/h17,19-23,26,29-33,39-40H,7-16H2,1-6H3/t19-,20+,21+,22+,23-,26-,29+,30+,31+,32+,33+,36-,37-,38+/m1/s1

> <INCHI_KEY>
QOGRHXMXZZVQKH-GFRQIKOTSA-N

> <FORMULA>
C38H52O10

> <MOLECULAR_WEIGHT>
668.824

> <EXACT_MASS>
668.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.38489960077362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6R,8S,11S,15S,16R,17S,20R,22R,24S,27S,30R)-8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0^{2,12}.0^{2,16}.0^{4,6}.0^{6,11}.0^{18,28}.0^{20,22}.0^{22,27}]triaconta-12,18(28)-diene-3,19-dione

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.447233699666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.2015896354031

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.601715956679438

> <JCHEM_PKA_STRONGEST_BASIC>
-3.277589601375264

> <JCHEM_POLAR_SURFACE_AREA>
136.58

> <JCHEM_REFRACTIVITY>
172.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6R,8S,11S,15S,16R,17S,20R,22R,24S,27S,30R)-8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0^{2,12}.0^{2,16}.0^{4,6}.0^{6,11}.0^{18,28}.0^{20,22}.0^{22,27}]triaconta-12,18(28)-diene-3,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  4 56  1  0
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 32 87  1  1
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 38 89  1  0
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 41 96  1  0
 42 97  1  0
 42 98  1  0
 45 99  1  1
 48100  1  1
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      -5.007   1.924   6.449  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.894   1.328   5.053  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.546   1.639   4.436  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.523   1.017   3.070  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.206   1.268   2.352  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.309   0.594   0.998  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.533  -0.822   1.321  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.150  -1.771   0.340  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.444  -1.538  -0.709  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.026  -2.486  -1.759  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.305  -2.877  -1.678  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.459  -4.072  -2.410  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.947  -4.356  -2.480  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.199  -5.230  -1.676  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.155  -4.011  -3.774  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.373  -4.695  -3.860  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.409  -2.588  -4.174  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.204  -1.837  -3.129  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.628  -1.643  -3.486  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.734  -0.592  -3.291  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.930   0.240  -2.044  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.785   1.074  -2.088  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.011  -0.134  -0.965  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.391   0.032  -1.504  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.353   1.329  -2.084  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.090   2.311  -1.225  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.009   3.397  -1.302  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.707   4.580  -0.446  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.596   5.266  -0.841  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.595   5.768  -2.248  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.956   6.423  -2.479  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.167   1.801   0.228  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.244   1.243   0.377  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.407   0.185  -0.426  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.549  -0.696  -0.159  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.243  -1.379   1.040  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.211  -2.276   1.421  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.806  -2.739   2.830  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.204  -3.526   0.569  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.573  -1.677   1.566  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.482  -2.708   1.753  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.910  -0.827   0.350  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.772   0.129   0.179  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.029   1.326  -0.429  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.649   1.257   1.006  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.244   1.745   1.249  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.951   2.538   2.151  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.005   0.579   0.322  0.00  0.00           C+0
HETATM   49  H   UNK     0      -5.690   1.303   7.085  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.510   2.931   6.394  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.049   1.993   6.967  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.035   0.227   5.187  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.740   1.693   4.443  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.781   1.243   5.102  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.455   2.739   4.399  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.604  -0.083   3.186  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.390   1.400   2.502  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.419   0.798   2.986  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.972   2.335   2.276  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.160   1.013   0.474  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.525  -2.791   0.554  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.631  -3.417  -1.781  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.529  -3.421  -2.350  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.210  -5.062  -1.678  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.223  -4.854  -3.436  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.231  -5.434  -2.086  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.233  -5.067  -0.587  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.382  -6.154  -1.865  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.573  -4.432  -4.500  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.273  -5.440  -4.495  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.860  -2.472  -5.156  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.600  -2.083  -4.213  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.452   0.061  -4.149  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.700  -0.660  -2.268  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.983   2.861  -1.523  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.005   2.986  -1.176  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.963   3.743  -2.375  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.780   4.423   0.625  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.504   5.343  -0.695  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.463   4.634  -0.655  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.704   6.167  -0.184  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.501   4.987  -3.021  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.163   6.557  -2.420  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.780   5.805  -2.094  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.084   6.625  -3.562  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.998   7.387  -1.934  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.367   2.602   0.918  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.747  -1.447  -0.920  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.002  -3.483   2.801  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.690  -3.036   3.419  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.389  -1.836   3.354  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.151  -3.796   0.355  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.826  -3.443  -0.334  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.653  -4.343   1.200  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.564  -0.984   2.442  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.402  -2.301   1.746  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.964  -1.472  -0.562  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.858  -0.288   0.516  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.437   1.584   1.682  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.394  -0.154   1.012  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   48   60                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   61                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   18   62                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12   63   64   65                                             
CONECT   14   12   66   67   68                                             
CONECT   15   12   16   17   69                                             
CONECT   16   15   70                                                       
CONECT   17   15   18   71   72                                             
CONECT   18   17   19   10   20                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   18   73                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24    9   48                                             
CONECT   24   23   25   34   74                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   32   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   84   85   86                                             
CONECT   32   26   33   48   87                                             
CONECT   33   32   34   46                                                  
CONECT   34   33   35   24                                                  
CONECT   35   34   36   43   88                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   92   93   94                                             
CONECT   40   37   41   42   95                                             
CONECT   41   40   96                                                       
CONECT   42   40   43   97   98                                             
CONECT   43   42   44   35   45                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   43   99                                             
CONECT   46   45   47   33                                                  
CONECT   47   46                                                            
CONECT   48   32    6   23  100                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   20                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   35                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   45                                                            
CONECT  100   48                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  216    0
END

RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
   -5.0070    1.9243    6.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    1.3276    5.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    1.6389    4.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    1.0166    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.2675    2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    0.5943    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5325   -0.8218    1.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.7708    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -1.5378   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.4858   -1.7586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3048   -2.8770   -1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -4.0725   -2.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9466   -4.3557   -2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -5.2298   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -4.0108   -3.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3730   -4.6950   -3.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -2.5876   -4.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.8366   -3.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6285   -1.6430   -3.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -0.5916   -3.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9295    0.2401   -2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.0738   -2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -0.1335   -0.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3913    0.0317   -1.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3526    1.3285   -2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    2.3109   -1.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0087    3.3966   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    4.5801   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    5.2657   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    5.7678   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    6.4231   -2.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    1.8014    0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2442    1.2427    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    0.1845   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493   -0.6964   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2434   -1.3792    1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -2.2757    1.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8060   -2.7388    2.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -3.5257    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -1.6774    1.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4822   -2.7077    1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -0.8273    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    0.1293    0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0290    1.3256   -0.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    1.2572    1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2445    1.7454    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.5377    2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.5792    0.3215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6903    1.3028    7.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102    2.9310    6.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    1.9926    6.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    0.2271    5.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    1.6932    4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.2428    5.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    2.7387    4.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -0.0832    3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    1.3997    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.7981    2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    2.3351    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    1.0134    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -2.7906    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -3.4173   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -3.4214   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -5.0623   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -4.8540   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -5.4335   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -5.0669   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5006    4.9870   -3.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    6.5573   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    5.8054   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    6.6248   -3.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    7.3871   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    2.6020    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -1.4473   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -3.4835    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -3.0364    3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.8361    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -3.7959    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -3.4426   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -4.3428    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.9835    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -2.3010    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.4716   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577   -0.2878    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    1.5840    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -0.1539    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48100  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₁₀

Average Mass

668.8240 Da

Monoisotopic Mass

668.35605 Da

IUPAC Name

(1S,2S,4R,6R,8S,11S,15S,16R,17S,20R,22R,24S,27S,30R)-8,24-dihydroxy-9,9,25,25-tetramethyl-15,30-dipentyl-5,10,14,21,26,29-hexaoxanonacyclo[15.11.2.0^{2,12}.0^{2,16}.0^{4,6}.0^{6,11}.0^{18,28}.0^{20,22}.0^{22,27}]triaconta-12,18(28)-diene-3,19-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC[C@H]1O[C@H]2C3=C([C@@H]1[C@H]1[C@H](CCCCC)OC=C4[C@@H]5OC(C)(C)[C@@H](O)C[C@@]55O[C@H]5C(=O)[C@@]214)C(=O)[C@@H]1O[C@@]11C[C@H](O)C(C)(C)O[C@@H]31

InChI Identifier

InChI=1S/C38H52O10/c1-7-9-11-13-19-23-24-25(30-37(32(47-37)27(24)41)16-22(40)35(5,6)46-30)31(44-19)38-18(17-43-20(26(23)38)14-12-10-8-2)29-36(33(48-36)28(38)42)15-21(39)34(3,4)45-29/h17,19-23,26,29-33,39-40H,7-16H2,1-6H3/t19-,20+,21+,22+,23-,26-,29+,30+,31+,32+,33+,36-,37-,38+/m1/s1

InChI Key

QOGRHXMXZZVQKH-GFRQIKOTSA-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
Pestalotiopsis sp.	NPAtlas	21302965

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	3.92	ALOGPS
logP	3.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.25 m³·mol⁻¹	ChemAxon
Polarizability	72.38 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018191

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pestaloquinol A (NP0009752)

MOL for NP0009752 (Pestaloquinol A)

3D MOL for NP0009752 (Pestaloquinol A)

3D SDF for NP0009752 (Pestaloquinol A)

3D-SDF for NP0009752 (Pestaloquinol A)

PDB for NP0009752 (Pestaloquinol A)

3D PDB for NP0009752 (Pestaloquinol A)

SMILES for NP0009752 (Pestaloquinol A)

INCHI for NP0009752 (Pestaloquinol A)

Structure for NP0009752 (Pestaloquinol A)

3D Structure for NP0009752 (Pestaloquinol A)