NP-MRD: Showing NP-Card for Aspergillin PZ (NP0004358)

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Record Information

Version

2.0

Created at

2020-12-09 01:50:45 UTC

Updated at

2021-07-15 16:48:58 UTC

NP-MRD ID

NP0004358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergillin PZ

Provided By

NPAtlas

Description

Aspergillin PZ is found in Aspergillus awamori. Aspergillin PZ was first documented in 2002 (PMID: 12374381). Based on a literature review a small amount of articles have been published on Aspergillin PZ (PMID: 24752139) (PMID: 33860618) (PMID: 30239081) (PMID: 22518066).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

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M  END


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    2.8402    2.1017    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7091   -2.3890    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -2.0956    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1182    0.9126   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412   -0.1805   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20  2  1  0  0  0  0
 28 22  1  0  0  0  0
 10  4  1  0  0  0  0
 24  5  1  0  0  0  0
 19 10  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  1  0  0  0
  5 35  1  6  0  0  0
  6 36  1  6  0  0  0
  7 37  1  0  0  0  0
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 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  6  0  0  0
 29 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(O[C@]1([H])[C@]1([H])C([H])([H])C(=O)[C@]34C(=O)N([H])[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C@]([H])(C(=C([H])[C@@]4([H])[C@]21[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO4/c1-11(2)8-16-19-13(4)12(3)9-15-20-14(10-18(27)24(15,19)22(28)25-16)21-17(26)6-7-23(20,5)29-21/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/t13-,14+,15-,16+,17-,19+,20+,21+,23+,24-/m0/s1

> <INCHI_KEY>
AQZDMONQDXTWHN-SOUNXMBKSA-N

> <FORMULA>
C24H35NO4

> <MOLECULAR_WEIGHT>
401.547

> <EXACT_MASS>
401.256608611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.64809883549755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,6R,7S,8R,11R,14R,15R,16S)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.0^{2,14}.0^{3,11}.0^{7,11}]nonadec-4-ene-10,12-dione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3879319150000007

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.593557367071654

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.925409201757617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9850199767645509

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
110.65859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,6R,7S,8R,11R,14R,15R,16S)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.0^{2,14}.0^{3,11}.0^{7,11}]nonadec-4-ene-10,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  2  3  2  0
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  8  9  2  0
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 20  2  1  0
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  1 31  1  0
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  5 35  1  6
  6 36  1  6
  7 37  1  0
  7 38  1  0
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 28 63  1  6
 29 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.900   3.597  -0.450  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.585   2.242   0.036  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.624   1.697  -0.218  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.797   0.316   0.338  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.152  -0.169  -0.006  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.361  -1.645  -0.009  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.293  -2.433   0.701  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.068  -1.900   0.455  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.005  -2.586   0.779  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.321  -0.577  -0.165  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.380  -0.626  -1.632  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.365  -1.242  -2.430  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.465   0.169  -2.087  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.495   0.159  -1.023  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.425  -0.925  -1.382  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.602  -1.205  -0.556  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.455  -1.592   0.856  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.636  -0.067  -0.672  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.657   0.003   0.194  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.520   1.389   0.813  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.840   2.102   0.920  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.659  -1.799   0.760  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.625  -0.789   1.689  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.240   0.320   0.901  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.817   1.392   1.851  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.481   0.741   0.147  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.975  -0.325  -0.778  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.850  -1.692  -0.175  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.982  -2.023   0.556  0.00  0.00           O+0
HETATM   30  H   UNK     0       1.350   3.599  -1.474  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.482   4.192   0.268  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.081   4.144  -0.565  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.371   2.224  -0.769  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.689   0.370   1.441  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.404   0.208  -1.040  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.586  -2.057  -1.030  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.557  -2.434   1.787  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.375  -3.484   0.366  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.568   0.684  -2.996  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.988   1.154  -1.099  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.833  -1.869  -1.606  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.814  -0.669  -2.420  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.147  -2.070  -1.061  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.335  -0.796   1.600  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.709  -2.389   1.038  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.434  -2.096   1.173  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.258  -0.068   0.244  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.118   0.913  -0.725  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.241  -0.181  -1.572  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.081  -0.681   0.962  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.090   1.257   1.825  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.695   1.454   1.125  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.013   2.820   0.073  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.752   2.779   1.821  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.697  -2.816   1.215  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.385   2.282   1.403  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.195   0.957   2.684  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.757   1.734   2.377  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.281   1.676  -0.436  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.277   0.966   0.873  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.511  -0.283  -1.792  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.071  -0.117  -0.952  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.718  -2.454  -0.965  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.090  -1.483   1.364  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   20                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   10   34                                             
CONECT    5    4    6   24   35                                             
CONECT    6    5    7   22   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11    4   19                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   39                                                  
CONECT   14   13   15   19   40                                             
CONECT   15   14   16   41   42                                             
CONECT   16   15   17   18   43                                             
CONECT   17   16   44   45   46                                             
CONECT   18   16   47   48   49                                             
CONECT   19   14   20   10   50                                             
CONECT   20   19   21    2   51                                             
CONECT   21   20   52   53   54                                             
CONECT   22    6   23   28   55                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26    5                                             
CONECT   25   24   56   57   58                                             
CONECT   26   24   27   59   60                                             
CONECT   27   26   28   61   62                                             
CONECT   28   27   29   22   63                                             
CONECT   29   28   64                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
    0.8996    3.5969   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    2.2417    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    1.6968   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.3157    0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1517   -0.1693   -0.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3606   -1.6454   -0.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2934   -2.4327    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -1.9001    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -2.5857    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -0.5765   -0.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3802   -0.6256   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.2417   -2.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.1686   -2.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.1592   -1.0231 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4245   -0.9250   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -1.2054   -0.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4555   -1.5916    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -0.0670   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.0030    0.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5200    1.3889    0.8134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8402    2.1017    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -1.7988    0.7599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6252   -0.7893    1.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.3202    0.9007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8171    1.3917    1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    0.7414    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -0.3252   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -1.6920   -0.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9817   -2.0231    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    3.5986   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    4.1925    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    4.1445   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    2.2240   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.3699    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    0.2080   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -2.0573   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -2.4340    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -3.4836    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    0.6839   -2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    1.1539   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.8695   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -0.6685   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -2.0703   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.7960    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -2.3890    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -2.0956    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -0.0681    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.9126   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412   -0.1805   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.6812    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.2571    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    1.4543    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.8198    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    2.7789    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -2.8156    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    2.2824    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.9574    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.7335    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    1.6763   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768    0.9658    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -0.2826   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -0.1169   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -2.4536   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903   -1.4826    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10  8  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20  2  1  0
 28 22  1  0
 10  4  1  0
 24  5  1  0
 19 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  1
  5 35  1  6
  6 36  1  6
  7 37  1  0
  7 38  1  0
 13 39  1  0
 14 40  1  1
 15 41  1  0
 15 42  1  0
 16 43  1  6
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  1
 20 51  1  1
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  1
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  6
 29 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅NO₄

Average Mass

401.5470 Da

Monoisotopic Mass

401.25661 Da

IUPAC Name

(1R,2S,3S,6R,7S,8R,11R,14R,15R,16S)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.0^{2,14}.0^{3,11}.0^{7,11}]nonadec-4-ene-10,12-dione

Traditional Name

(1R,2S,3S,6R,7S,8R,11R,14R,15R,16S)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.0^{2,14}.0^{3,11}.0^{7,11}]nonadec-4-ene-10,12-dione

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1NC(=O)[C@@]23[C@@H]1[C@@H](C)C(C)=C[C@H]2[C@H]1[C@@H](CC3=O)[C@H]2O[C@]1(C)CC[C@@H]2O

InChI Identifier

InChI=1S/C24H35NO4/c1-11(2)8-16-19-13(4)12(3)9-15-20-14(10-18(27)24(15,19)22(28)25-16)21-17(26)6-7-23(20,5)29-21/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/t13-,14+,15-,16+,17-,19+,20+,21+,23+,24-/m0/s1

InChI Key

AQZDMONQDXTWHN-SOUNXMBKSA-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
Aspergillus awamori	NPAtlas	12374381

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	2.07	ALOGPS
logP	2.39	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	110.66 m³·mol⁻¹	ChemAxon
Polarizability	44.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008939

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015081

Chemspider ID

78437309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Wang T, Pei Y, Hua H, Feng B: Aspergillin PZ, a novel isoindole-alkaloid from Aspergillus awamori. J Antibiot (Tokyo). 2002 Aug;55(8):693-5. doi: 10.7164/antibiotics.55.693. [PubMed:12374381 ]
Chen L, Liu YT, Song B, Zhang HW, Ding G, Liu XZ, Gu YC, Zou ZM: Stereochemical determination of new cytochalasans from the plant endophytic fungus Trichoderma gamsii. Fitoterapia. 2014 Jul;96:115-22. doi: 10.1016/j.fitote.2014.04.009. Epub 2014 Apr 18. [PubMed:24752139 ]
Wu H, Ding Y, Hu K, Long X, Qu C, Puno PT, Deng J: Bioinspired Network Analysis Enabled Divergent Syntheses and Structure Revision of Pentacyclic Cytochalasans. Angew Chem Int Ed Engl. 2021 Jul 12;60(29):15963-15971. doi: 10.1002/anie.202102831. Epub 2021 Jun 17. [PubMed:33860618 ]
Reyes JR, Winter N, Spessert L, Trauner D: Biomimetic Synthesis of (+)-Aspergillin PZ. Angew Chem Int Ed Engl. 2018 Nov 19;57(47):15587-15591. doi: 10.1002/anie.201809703. Epub 2018 Nov 2. [PubMed:30239081 ]
Canham SM, Overman LE, Tanis PS: Identification of an Unexpected 2-Oxonia[3,3]sigmatropic Rearrangement/Aldol Pathway in the Formation of Oxacyclic Rings. Total Synthesis of (+)-Aspergillin PZ. Tetrahedron. 2011 Dec 23;67(51):9837-9843. doi: 10.1016/j.tet.2011.09.079. Epub 2011 Sep 19. [PubMed:22518066 ]

Showing NP-Card for Aspergillin PZ (NP0004358)

MOL for NP0004358 (Aspergillin PZ)

3D MOL for NP0004358 (Aspergillin PZ)

3D SDF for NP0004358 (Aspergillin PZ)

3D-SDF for NP0004358 (Aspergillin PZ)

PDB for NP0004358 (Aspergillin PZ)

3D PDB for NP0004358 (Aspergillin PZ)

SMILES for NP0004358 (Aspergillin PZ)

INCHI for NP0004358 (Aspergillin PZ)

Structure for NP0004358 (Aspergillin PZ)

3D Structure for NP0004358 (Aspergillin PZ)