NP-MRD: Showing NP-Card for Variotin (NP0021746)

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Record Information

Version

1.0

Created at

2021-01-06 07:01:08 UTC

Updated at

2021-07-15 17:37:10 UTC

NP-MRD ID

NP0021746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Variotin

Provided By

NPAtlas

Description

Variotin is also known as pecilocin. Variotin is found in Unknown-fungus sp. It was first documented in 1969 (PMID: 5800429). Based on a literature review very few articles have been published on variotin (PMID: 24411199) (PMID: 23457797).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105183D          

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M  END
> <DATABASE_ID>
NP0021746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N1C(=O)C([H])([H])C([H])([H])C1([H])[H])/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1

> <INCHI_KEY>
ZYPGADGCNXOUJP-YLVBRBDGSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.391

> <EXACT_MASS>
291.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01720806094443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2E,4E,6E)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.397183220333334

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.092686763973152

> <JCHEM_PKA_STRONGEST_BASIC>
-1.442208138809054

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
86.98369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pecilocin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -7.8648   -0.2757    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -0.4185    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -1.1373   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -1.3948   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.1749    0.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7397    0.6265    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.4259    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5871    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.9504    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.2915    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    1.2520    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.9167   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8566   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    1.7632   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    2.8820   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157    0.5952   -0.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.7916   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.6318   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086   -0.6670   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553    0.5980   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    1.5190    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2771   -1.2736    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508    0.1576    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    0.3908   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -0.9728    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543    0.6201    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701   -2.1449   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -0.6183   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -1.9058   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -2.0716    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    0.4611   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.1756    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.4636    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    2.5818   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    2.1203   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    2.4236    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -0.7344   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    2.2710    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.0951   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    2.8861    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -0.9358   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -1.1263    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -2.4693   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -2.1008    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7134   -0.9593   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -0.5502   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  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      -7.865  -0.276   0.370  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.389  -0.419   0.802  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.672  -1.137  -0.288  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.220  -1.395  -0.030  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.394  -0.175   0.172  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.740   0.627   1.236  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.936  -0.426   0.090  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.097   0.587   0.101  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609   1.950   0.194  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.340   0.292   0.018  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.243   1.252   0.025  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.692   0.917  -0.061  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.599   1.857  -0.055  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.024   1.763  -0.128  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.685   2.882  -0.102  0.00  0.00           O+0
HETATM   16  N   UNK     0       5.816   0.595  -0.225  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.418  -0.792  -0.274  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.663  -1.632  -0.464  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.709  -0.667  -0.937  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.255   0.598  -0.296  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.986   1.519   0.117  0.00  0.00           O+0
HETATM   22  H   UNK     0      -8.277  -1.274   0.169  0.00  0.00           H+0
HETATM   23  H   UNK     0      -8.451   0.158   1.217  0.00  0.00           H+0
HETATM   24  H   UNK     0      -7.862   0.391  -0.502  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.353  -0.973   1.739  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.954   0.620   0.887  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.170  -2.145  -0.398  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.741  -0.618  -1.270  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.833  -1.906  -0.942  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.191  -2.072   0.857  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.611   0.461  -0.748  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.709   0.176   2.112  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.587  -1.464   0.021  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.983   2.582  -0.511  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.627   2.120  -0.148  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.408   2.424   1.200  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.696  -0.734  -0.052  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.918   2.271   0.094  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.008  -0.095  -0.128  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.155   2.886   0.019  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.832  -0.936  -1.210  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.882  -1.126   0.646  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.480  -2.469  -1.162  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.943  -2.101   0.507  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.713  -0.959  -0.623  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.623  -0.550  -2.039  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    7   31                                             
CONECT    6    5   32                                                       
CONECT    7    5    8   33                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   34   35   36                                             
CONECT   10    8   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   41   42                                             
CONECT   18   17   19   43   44                                             
CONECT   19   18   20   45   46                                             
CONECT   20   19   21   16                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
   -7.8648   -0.2757    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -0.4185    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -1.1373   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -1.3948   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.1749    0.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7397    0.6265    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.4259    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.5871    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.9504    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.2915    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    1.2520    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.9167   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8566   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    1.7632   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    2.8820   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157    0.5952   -0.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -0.7916   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.6318   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086   -0.6670   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553    0.5980   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    1.5190    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2771   -1.2736    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508    0.1576    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    0.3908   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -0.9728    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543    0.6201    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1701   -2.1449   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -0.6183   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329   -1.9058   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -2.0716    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    0.4611   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.1756    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.4636    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    2.5818   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    2.1203   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    2.4236    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -0.7344   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    2.2710    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.0951   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    2.8861    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -0.9358   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -1.1263    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -2.4693   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -2.1008    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7134   -0.9593   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -0.5502   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Pecilocin	MeSH

Chemical Formula

C₁₇H₂₅NO₃

Average Mass

291.3910 Da

Monoisotopic Mass

291.18344 Da

IUPAC Name

1-[(2E,4E,6E)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one

Traditional Name

pecilocin

CAS Registry Number

Not Available

SMILES

CCCCC(O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O

InChI Identifier

InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+

InChI Key

ZYPGADGCNXOUJP-YLVBRBDGSA-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
Unknown-fungus sp.	NPAtlas	5800429

Species Where Detected

Species Name	Source	Reference
Aspergillus viridi-nutans	KNApSAcK Database	22123792
Paecilomyces varioti var. antibioticus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-acylpyrrolidines

Direct Parent

N-acylpyrrolidines

Alternative Parents

Substituents

N-acylpyrrolidine
2-pyrrolidone
Pyrrolidone
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Lactam
Secondary alcohol
Carboxylic acid derivative
Azacycle
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acylpyrrolidine (CHEBI:32289 )

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	2.82	ALOGPS
logP	2.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	18.09	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.98 m³·mol⁻¹	ChemAxon
Polarizability	34.02 Å³	ChemAxon
Number of Rings	1	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

NPA000646

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018679

Chemspider ID

4510296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5354035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mizushina Y, Suzuki-Fukudome H, Takeuchi T, Takemoto K, Kuriyama I, Yoshida H, Kamisuki S, Sugawara F: Formosusin A, a novel specific inhibitor of mammalian DNA polymerase beta from the fungus Paecilomyces formosus. Bioorg Med Chem. 2014 Feb 1;22(3):1070-6. doi: 10.1016/j.bmc.2013.12.038. Epub 2013 Dec 25. [PubMed:24411199 ]
Takeuchi S, Yonehara H: Stereochemical characteristics of variotin as deduced from the nuclear Overhauser effect in the NMR spectra. J Antibiot (Tokyo). 1969 Apr;22(4):179-80. doi: 10.7164/antibiotics.22.179. [PubMed:5800429 ]
Zhang D, Li S, Lu R, Li K, Luo F, Peng F, Hu F: [Influence of incubation time on metabolites in mycelia of Paecilomyces militaris]. Wei Sheng Wu Xue Bao. 2012 Dec 4;52(12):1477-88. [PubMed:23457797 ]

Showing NP-Card for Variotin (NP0021746)

MOL for NP0021746 (Variotin)

3D MOL for NP0021746 (Variotin)

3D SDF for NP0021746 (Variotin)

3D-SDF for NP0021746 (Variotin)

PDB for NP0021746 (Variotin)

3D PDB for NP0021746 (Variotin)

SMILES for NP0021746 (Variotin)

INCHI for NP0021746 (Variotin)

Structure for NP0021746 (Variotin)

3D Structure for NP0021746 (Variotin)