NP-MRD: Showing NP-Card for Pseudallicin C (NP0016787)

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Record Information

Version

1.0

Created at

2021-01-06 01:41:02 UTC

Updated at

2021-07-15 17:23:41 UTC

NP-MRD ID

NP0016787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudallicin C

Provided By

NPAtlas

Description

Pseudallicin C is found in Pseudallescheria. It was first documented in 2017 (PMID: 28708403). Based on a literature review a significant number of articles have been published on Pseudallicin C (PMID: 34607403) (PMID: 34607397) (PMID: 34607362) (PMID: 34607347).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

105107  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107233D          

105107  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0016787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N(C1=C([H])[C@]2(OC1=O)C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C2([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3/b14-10+/t28-,29+,31-,34+,35+,38-,40+/m1/s1

> <INCHI_KEY>
VIDGNJPCBMOYMK-LAXULLLHSA-N

> <FORMULA>
C40H59NO5

> <MOLECULAR_WEIGHT>
633.914

> <EXACT_MASS>
633.439324004

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.45410625582879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2R)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
9.400885781666668

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.562073978256496

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.224993619796383

> <JCHEM_PKA_STRONGEST_BASIC>
2.530955600954191

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
191.61520000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2R)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105107  0  0  0  0  0  0  0  0999 V2000
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  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  6 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  1
 11 58  1  0
 11 59  1  0
 13 60  1  0
 14 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  6
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  6
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  6
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  6
 37 91  1  1
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
 46105  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      -5.832  -1.258  -2.233  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.686  -0.994  -1.643  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.498  -1.717  -2.164  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.696  -2.245  -1.005  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.414  -1.106  -0.057  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.734  -0.060  -0.825  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.519   0.178  -0.320  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.412   1.155  -0.838  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.027   2.478  -1.186  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.823   0.791  -1.069  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.831  -0.227  -2.199  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.116  -0.775  -2.614  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.910  -0.259  -3.652  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.088  -0.827  -4.031  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.562  -1.961  -3.396  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.756  -2.565  -3.756  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.821  -2.498  -2.378  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.633  -1.910  -2.006  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.678   1.952  -1.428  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.992   1.428  -1.596  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.818   3.035  -0.424  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.443   2.611   0.874  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.837   2.153   0.760  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.323   0.973   1.093  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.803   0.673   0.905  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.836  -0.511  -0.025  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.436   0.324   2.207  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.885   0.038   2.204  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.389  -1.089   1.386  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.340  -0.232   3.646  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.652  -1.396   4.272  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.366  -0.744   0.781  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.667  -0.840   1.543  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.500  -1.513   0.902  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.716  -0.633   0.590  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.549  -0.052  -0.546  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.736   0.689  -0.064  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.317   1.550  -1.136  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.777  -0.126   0.599  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.610  -1.326   0.702  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.019   0.469   1.145  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.972  -0.541   1.732  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.158   0.224   2.261  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.384   0.088   1.847  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.750  -0.881   0.760  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.464   0.914   2.451  0.00  0.00           C+0
HETATM   47  H   UNK     0      -5.898  -1.956  -3.044  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.735  -0.787  -1.918  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.820  -1.034  -2.752  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.821  -2.567  -2.825  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.722  -2.659  -1.310  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.331  -3.021  -0.506  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.091   0.492  -1.698  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.054   2.298  -1.683  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.300   3.105  -0.319  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.539   2.966  -1.986  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.179   0.360  -0.129  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.408   0.294  -3.127  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.059  -1.027  -2.024  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.563   0.618  -4.165  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.718  -0.439  -4.834  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.709  -3.277  -4.467  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.201  -3.389  -1.882  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.078  -2.359  -1.203  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.442   2.373  -2.434  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.629   2.156  -1.789  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.588   3.758  -0.888  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.938   3.659  -0.299  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.835   1.745   1.269  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.359   3.413   1.649  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.559   2.882   0.349  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.691   0.205   1.503  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.226   1.592   0.443  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.505  -0.313  -0.896  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.787  -0.656  -0.450  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.047  -1.473   0.461  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.805  -0.448   2.721  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.294   1.235   2.873  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.437   0.997   1.940  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.929  -2.055   1.701  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.502  -1.180   1.646  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.376  -0.991   0.310  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.177   0.665   4.264  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.453  -0.388   3.608  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.871  -1.880   3.664  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.407  -2.199   4.461  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.194  -1.177   5.270  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.209  -1.507   1.004  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.469   0.119   1.325  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.870   0.789  -0.977  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.332   1.418   0.716  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.393   1.326  -1.247  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.793   1.348  -2.104  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.167   2.632  -0.873  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.613   1.024   0.374  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.741   1.173   1.987  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.372  -1.253   0.967  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.523  -1.172   2.517  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.918   0.930   3.043  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.404  -1.905   1.045  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.834  -0.859   0.537  0.00  0.00           H+0
HETATM  102  H   UNK     0     -11.241  -0.592  -0.200  0.00  0.00           H+0
HETATM  103  H   UNK     0     -13.367   0.358   2.694  0.00  0.00           H+0
HETATM  104  H   UNK     0     -12.753   1.718   1.718  0.00  0.00           H+0
HETATM  105  H   UNK     0     -12.062   1.472   3.322  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   35   34                                             
CONECT    6    5    7   53                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   54   55   56                                             
CONECT   10    8   11   19   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   62                                                       
CONECT   17   15   18   63                                                  
CONECT   18   17   12   64                                                  
CONECT   19   10   20   21   65                                             
CONECT   20   19   66                                                       
CONECT   21   19   22   67   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   24   71                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26   27   73                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   28   77   78                                             
CONECT   28   27   29   30   79                                             
CONECT   29   28   80   81   82                                             
CONECT   30   28   31   83   84                                             
CONECT   31   30   85   86   87                                             
CONECT   32    7   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    5                                                       
CONECT   35    5   36   88   89                                             
CONECT   36   35   37    2   90                                             
CONECT   37   36   38   39   91                                             
CONECT   38   37   92   93   94                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   95   96                                             
CONECT   42   41   43   97   98                                             
CONECT   43   42   44   99                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  100  101  102                                             
CONECT   46   44  103  104  105                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    6                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  214    0
END

RDKit          3D

105107  0  0  0  0  0  0  0  0999 V2000
   -5.8316   -1.2581   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -0.9942   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -1.7172   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -2.2452   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -1.1056   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7345   -0.0599   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.1782   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    1.1545   -0.8380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    2.4780   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.7906   -1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8306   -0.2271   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.7745   -2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -0.2594   -3.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -0.8266   -4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -1.9606   -3.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -2.5646   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -2.4976   -2.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -1.9103   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    1.9519   -1.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9923    1.4277   -1.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    3.0346   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    2.6110    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    2.1528    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    0.9730    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    0.6732    0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8356   -0.5112   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    0.3241    2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8848    0.0378    2.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3891   -1.0894    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3401   -0.2322    3.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -1.3957    4.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -0.7435    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -0.8400    1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.5128    0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -0.6332    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -0.0518   -0.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7355    0.6888   -0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3169    1.5499   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -0.1263    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -1.3263    0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0190    0.4685    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9716   -0.5408    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1576    0.2241    2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3844    0.0878    1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₅₉NO₅

Average Mass

633.9140 Da

Monoisotopic Mass

633.43932 Da

IUPAC Name

(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2R)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one

Traditional Name

(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-2-yl](methyl)amino}-7-[(2R)-7-methyl-3-oxooct-6-en-2-yl]-8-methylidene-1-oxaspiro[4.5]dec-3-en-2-one

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C[C@@H](C)C=CCC[C@@H](O)[C@H](CC1=CC=C(O)C=C1)N(C)C1=C[C@@]2(CCC(=C)[C@H](C2)[C@@H](C)C(=O)CCC=C(C)C)OC1=O

InChI Identifier

InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3/t28-,29+,31-,34+,35+,38-,40+/m1/s1

InChI Key

VIDGNJPCBMOYMK-LAXULLLHSA-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
Pseudallescheria	NPAtlas	28708403

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	7.27	ALOGPS
logP	9.4	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	2.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.07 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	191.62 m³·mol⁻¹	ChemAxon
Polarizability	76.45 Å³	ChemAxon
Number of Rings	3	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

NPA023839

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sorres J, Nirma C, Eparvier V, Stien D: Pseudallicins A-D: Four Complex Ovalicin Derivatives from Pseudallescheria boydii SNB-CN85. Org Lett. 2017 Aug 4;19(15):3978-3981. doi: 10.1021/acs.orglett.7b01671. Epub 2017 Jul 14. [PubMed:28708403 ]
Luu XQ, Lee K, Kim J, Sohn DK, Shin A, Choi KS: The classification capability of the Asia Pacific Colorectal Screening Score in South Korea: an analysis of the Cancer Screenee Cohort. Epidemiol Health. 2021 Sep 16:e2021069. doi: 10.4178/epih.e2021069. [PubMed:34607403 ]
Moradpour F, Ghaderi E, Moradi G, Zarei M, Mohamadi Bolbanabad A, Piroozi B, Shokri A: Cohort profile: Dehgolan prospective cohort study (DehPCS) on non-communicable diseases in a Kurdish community in the west of Iran. Epidemiol Health. 2021 Oct 1:e2021075. doi: 10.4178/epih.e2021075. [PubMed:34607397 ]
Lu H, Gallinaro JV, Normann C, Rotter S, Yalcin I: Time Course of Homeostatic Structural Plasticity in Response to Optogenetic Stimulation in Mouse Anterior Cingulate Cortex. Cereb Cortex. 2021 Oct 5. pii: 6380067. doi: 10.1093/cercor/bhab281. [PubMed:34607362 ]
Koelman L, Egea Rodrigues C, Aleksandrova K: Effects of Dietary Patterns on Biomarkers of Inflammation and Immune Responses: A Systematic Review and Meta-Analysis of Randomized Controlled Trials. Adv Nutr. 2021 Oct 4. pii: 6381242. doi: 10.1093/advances/nmab086. [PubMed:34607347 ]

Showing NP-Card for Pseudallicin C (NP0016787)

MOL for NP0016787 (Pseudallicin C)

3D MOL for NP0016787 (Pseudallicin C)

3D SDF for NP0016787 (Pseudallicin C)

3D-SDF for NP0016787 (Pseudallicin C)

PDB for NP0016787 (Pseudallicin C)

3D PDB for NP0016787 (Pseudallicin C)

SMILES for NP0016787 (Pseudallicin C)

INCHI for NP0016787 (Pseudallicin C)

Structure for NP0016787 (Pseudallicin C)

3D Structure for NP0016787 (Pseudallicin C)