NP-MRD: Showing NP-Card for Phaeospelide A (NP0019879)

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Record Information

Version

2.0

Created at

2021-01-06 05:24:19 UTC

Updated at

2021-07-15 17:32:10 UTC

NP-MRD ID

NP0019879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaeospelide A

Provided By

NPAtlas

Description

Phaeospelide A is found in Arthrinium phaeospermum. Phaeospelide A was first documented in 2019 (PMID: 31180682).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042107493D          

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M  END
> <DATABASE_ID>
NP0019879

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O8/c1-27-23-32(39)24-30(37)20-15-18-28(35)19-16-21-31(38)26-33(40)25-29(36)17-13-11-9-7-5-3-2-4-6-8-10-12-14-22-34(41)42-27/h2-13,15-16,18,21,27-33,35-40H,14,17,19-20,22-26H2,1H3/b4-2-,5-3-,8-6-,9-7-,12-10-,13-11-,18-15-,21-16-/t27-,28+,29-,30-,31+,32+,33-/m0/s1

> <INCHI_KEY>
YHGHPAXZWKFSBY-SPDHFRNRSA-N

> <FORMULA>
C34H50O8

> <MOLECULAR_WEIGHT>
586.766

> <EXACT_MASS>
586.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.01727898610545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,7Z,9Z,11Z,13Z,15Z,18S,20S,22S,23Z,26S,27Z,30S,32S,34S)-18,20,22,26,30,32-hexahydroxy-34-methyl-1-oxacyclotetratriaconta-5,7,9,11,13,15,23,27-octaen-2-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.2635720959999985

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.767927414039914

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.33166268125336

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6528051333943385

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
176.62330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7Z,9Z,11Z,13Z,15Z,18S,20S,22S,23Z,26S,27Z,30S,32S,34S)-18,20,22,26,30,32-hexahydroxy-34-methyl-1-oxacyclotetratriaconta-5,7,9,11,13,15,23,27-octaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 92  0  0  0  0  0  0  0  0999 V2000
    6.3061    1.3936   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.4197    0.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8256    0.0257    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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  9 10  1  0
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 31 32  1  0
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 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
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  1 43  1  0
  1 44  1  0
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  3 48  1  0
  4 49  1  6
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  1
  8 54  1  0
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 12 59  1  6
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 17 65  1  1
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 19 67  1  0
 19 68  1  0
 20 69  1  6
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 22 72  1  0
 23 73  1  6
 24 74  1  0
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 39 91  1  0
 39 92  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       6.306   1.394  -0.149  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.042   1.420   0.683  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.826   0.026   1.226  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.066  -0.776   0.171  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.960  -1.259  -0.805  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.422  -1.958   0.853  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.233  -2.479   0.092  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.333  -2.226  -1.267  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.034  -3.970   0.378  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.988  -4.670  -0.907  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.019  -5.471  -1.274  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.125  -5.721  -0.381  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.243  -6.185   0.884  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.033  -4.535  -0.347  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.358  -4.833  -0.998  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.438  -4.140  -0.727  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.350  -3.037   0.242  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.255  -2.188  -0.001  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.606  -2.221   0.281  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.079  -1.779  -1.074  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.459  -1.488  -1.014  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.391  -0.510  -1.511  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.870   0.693  -0.734  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.875   0.313   0.150  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.680   1.322  -0.034  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.138   1.691   1.327  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.985   2.876   1.877  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.367   4.026   1.313  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.095   4.394   1.287  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.993   3.677   1.852  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.293   2.702   1.305  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.475   2.130  -0.012  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.527   2.785  -1.155  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.415   4.192  -1.381  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.690   4.910  -1.546  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.055   4.483  -1.543  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.879   4.353  -0.532  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.530   4.649   0.897  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.062   3.495   1.712  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.535   3.538   1.848  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.079   4.645   2.071  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.244   2.361   1.722  0.00  0.00           O+0
HETATM   43  H   UNK     0       6.616   0.339  -0.401  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.150   1.817   0.430  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.185   1.944  -1.109  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.227   1.729  -0.002  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.789  -0.498   1.386  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.234   0.069   2.146  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.326  -0.105  -0.286  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.425  -2.073  -0.463  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.096  -1.697   1.899  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.177  -2.771   0.994  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.349  -1.883   0.449  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.178  -2.493  -1.673  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.951  -4.328   0.916  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.157  -4.052   1.015  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.830  -4.500  -1.590  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.095  -5.939  -2.264  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.721  -6.576  -0.824  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.449  -5.870   1.536  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.631  -3.656  -0.894  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.207  -4.282   0.740  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.409  -5.645  -1.706  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.368  -4.370  -1.200  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.238  -3.499   1.256  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.899  -1.928   0.885  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.455  -1.347   0.951  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.412  -2.837   0.754  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.968  -2.542  -1.849  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.892  -2.221  -0.515  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.301  -0.623  -1.381  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.574  -0.343  -2.601  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.287   1.480  -1.399  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.743   0.658  -0.133  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.279   2.176  -0.596  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.893   0.555   0.075  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.631   0.866   1.872  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.458   2.919   2.908  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.049   4.796   0.854  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.846   5.400   0.819  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.593   3.960   2.875  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.523   2.241   1.918  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.565   1.008  -0.028  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.729   2.082  -2.022  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.393   4.754  -1.485  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.500   5.997  -1.772  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.575   4.246  -2.526  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.914   3.990  -0.746  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.105   5.544   1.255  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.492   4.870   1.069  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.775   2.558   1.162  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.579   3.453   2.720  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   42   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5    6   49                                             
CONECT    5    4   50                                                       
CONECT    6    4    7   51   52                                             
CONECT    7    6    8    9   53                                             
CONECT    8    7   54                                                       
CONECT    9    7   10   55   56                                             
CONECT   10    9   11   57                                                  
CONECT   11   10   12   58                                                  
CONECT   12   11   13   14   59                                             
CONECT   13   12   60                                                       
CONECT   14   12   15   61   62                                             
CONECT   15   14   16   63                                                  
CONECT   16   15   17   64                                                  
CONECT   17   16   18   19   65                                             
CONECT   18   17   66                                                       
CONECT   19   17   20   67   68                                             
CONECT   20   19   21   22   69                                             
CONECT   21   20   70                                                       
CONECT   22   20   23   71   72                                             
CONECT   23   22   24   25   73                                             
CONECT   24   23   74                                                       
CONECT   25   23   26   75   76                                             
CONECT   26   25   27   77                                                  
CONECT   27   26   28   78                                                  
CONECT   28   27   29   79                                                  
CONECT   29   28   30   80                                                  
CONECT   30   29   31   81                                                  
CONECT   31   30   32   82                                                  
CONECT   32   31   33   83                                                  
CONECT   33   32   34   84                                                  
CONECT   34   33   35   85                                                  
CONECT   35   34   36   86                                                  
CONECT   36   35   37   87                                                  
CONECT   37   36   38   88                                                  
CONECT   38   37   39   89   90                                             
CONECT   39   38   40   91   92                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    2                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  184    0
END

RDKit          3D

92 92  0  0  0  0  0  0  0  0999 V2000
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 42  2  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
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  3 48  1  0
  4 49  1  6
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  1
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  6
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 14 61  1  0
 14 62  1  0
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 16 64  1  0
 17 65  1  1
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 19 67  1  0
 19 68  1  0
 20 69  1  6
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 22 71  1  0
 22 72  1  0
 23 73  1  6
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 25 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₈

Average Mass

586.7660 Da

Monoisotopic Mass

586.35057 Da

IUPAC Name

(5Z,7Z,9Z,11Z,13Z,15Z,18S,20S,22S,23Z,26S,27Z,30S,32S,34S)-18,20,22,26,30,32-hexahydroxy-34-methyl-1-oxacyclotetratriaconta-5,7,9,11,13,15,23,27-octaen-2-one

Traditional Name

(5Z,7Z,9Z,11Z,13Z,15Z,18S,20S,22S,23Z,26S,27Z,30S,32S,34S)-18,20,22,26,30,32-hexahydroxy-34-methyl-1-oxacyclotetratriaconta-5,7,9,11,13,15,23,27-octaen-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H](O)C[C@@H](O)C\C=C/[C@@H](O)C\C=C/[C@@H](O)C[C@@H](O)C[C@@H](O)C\C=C/C=C\C=C/C=C\C=C/C=C\CCC(=O)O1

InChI Identifier

InChI=1S/C34H50O8/c1-27-23-32(39)24-30(37)20-15-18-28(35)19-16-21-31(38)26-33(40)25-29(36)17-13-11-9-7-5-3-2-4-6-8-10-12-14-22-34(41)42-27/h2-13,15-16,18,21,27-33,35-40H,14,17,19-20,22-26H2,1H3/b4-2-,5-3-,8-6-,9-7-,12-10-,13-11-,18-15-,21-16-/t27-,28+,29-,30-,31+,32+,33-/m0/s1

InChI Key

YHGHPAXZWKFSBY-SPDHFRNRSA-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
Arthrinium phaeospermum	NPAtlas	31180682

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	3.77	ALOGPS
logP	2.26	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	176.62 m³·mol⁻¹	ChemAxon
Polarizability	65.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Morishita Y, Zhang H, Taniguchi T, Mori K, Asai T: The Discovery of Fungal Polyene Macrolides via a Postgenomic Approach Reveals a Polyketide Macrocyclization by trans-Acting Thioesterase in Fungi. Org Lett. 2019 Jun 21;21(12):4788-4792. doi: 10.1021/acs.orglett.9b01674. Epub 2019 Jun 10. [PubMed:31180682 ]

Showing NP-Card for Phaeospelide A (NP0019879)

MOL for NP0019879 (Phaeospelide A)

3D MOL for NP0019879 (Phaeospelide A)

3D SDF for NP0019879 (Phaeospelide A)

3D-SDF for NP0019879 (Phaeospelide A)

PDB for NP0019879 (Phaeospelide A)

3D PDB for NP0019879 (Phaeospelide A)

SMILES for NP0019879 (Phaeospelide A)

INCHI for NP0019879 (Phaeospelide A)

Structure for NP0019879 (Phaeospelide A)

3D Structure for NP0019879 (Phaeospelide A)