NP-MRD: Showing NP-Card for Fellutanine A (NP0003309)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:58 UTC

Updated at

2021-07-15 16:46:05 UTC

NP-MRD ID

NP0003309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fellutanine A

Provided By

NPAtlas

Description

Fellutanine is also known as cyclo(TRP-TRP). Fellutanine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Fellutanine A is found in Penicillium fellutanum and Penicillium piscarium. It was first documented in 2000 (PMID: 10843594). Based on a literature review a small amount of articles have been published on fellutanine (PMID: 21126094) (PMID: 10867952) (PMID: 14520967) (PMID: 32565683).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117463D          

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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18  2  1  0  0  0  0
 28 20  1  0  0  0  0
 14  6  1  0  0  0  0
 28 23  1  0  0  0  0
 14  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  1  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  6  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+

> <INCHI_KEY>
DNHODRZUCGXYKU-BGYRXZFFSA-N

> <FORMULA>
C22H20N4O2

> <MOLECULAR_WEIGHT>
372.428

> <EXACT_MASS>
372.1586259

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.139921230566046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4371387266666673

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.24444904475663

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.160329528002231

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4539827582680385

> <JCHEM_POLAR_SURFACE_AREA>
89.78

> <JCHEM_REFRACTIVITY>
106.00580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -0.2547   -2.2413    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -1.2613    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -0.0481    0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.1730   -0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6836    1.4411   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.5089   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    2.6625   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    2.3087    0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.9606    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.0895    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -1.2769    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -1.7968    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -0.9592   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.4109   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.0829   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    2.0748   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.1299   -1.6589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -1.3813   -1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0278   -2.1467   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -1.5840    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -1.9211    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -1.1394    2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.2798    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    0.7071    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.4474    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    1.1819   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.1952   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.5497    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.0519    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    2.0498    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    2.3994   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.6512   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    3.6951   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    2.9689    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.5053    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -1.9169    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -2.8903   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -1.3681   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.1562   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.0035   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -3.2321   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.1453   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -2.7070    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -1.1869    3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    0.9232    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.2280    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.7250   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -0.0169   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 18  2  1  0
 28 20  1  0
 14  6  1  0
 28 23  1  0
 14  9  1  0
  3 29  1  0
  4 30  1  1
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  6
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  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  O   UNK     0      -0.255  -2.241   0.910  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.097  -1.261   0.158  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.759  -0.048   0.448  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.587   1.173  -0.268  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.684   1.441  -1.301  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.023   1.509  -0.690  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.685   2.663  -0.363  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.845   2.309   0.185  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.961   0.961   0.225  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.924   0.090   0.668  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.823  -1.277   0.599  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.675  -1.797   0.046  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.681  -0.959  -0.412  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.801   0.411  -0.333  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.672   1.083  -1.044  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.411   2.075  -1.148  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.022  -0.130  -1.659  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.777  -1.381  -1.022  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.028  -2.147  -0.748  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.899  -1.584   0.286  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.979  -1.921   1.634  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.884  -1.139   2.234  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.427  -0.280   1.349  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.385   0.707   1.433  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.773   1.447   0.344  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.175   1.182  -0.862  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.211   0.195  -0.965  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.817  -0.550   0.123  0.00  0.00           C+0
HETATM   29  H   UNK     0      -1.431  -0.052   1.259  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.517   2.050   0.413  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.486   2.399  -1.830  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.642   0.651  -2.091  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.344   3.695  -0.513  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.586   2.969   0.544  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.837   0.505   1.107  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.624  -1.917   0.969  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.577  -2.890  -0.018  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.792  -1.368  -0.852  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.475  -0.156  -2.613  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.191  -2.003  -1.764  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.818  -3.232  -0.566  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.627  -2.145  -1.706  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.371  -2.707   2.058  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.135  -1.187   3.244  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.863   0.923   2.379  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.521   2.228   0.375  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.428   1.725  -1.773  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.746  -0.017  -1.945  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   15   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13    6    9                                                  
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19    2   40                                             
CONECT   19   18   20   41   42                                             
CONECT   20   19   21   28                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21   23   44                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   45                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27   20   23                                                  
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

RDKit          3D

48 52  0  0  0  0  0  0  0  0999 V2000
   -0.2547   -2.2413    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -1.2613    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -0.0481    0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.1730   -0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6836    1.4411   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.5089   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    2.6625   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    2.3087    0.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.9606    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.0895    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -1.2769    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -1.7968    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -0.9592   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    0.4109   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.0829   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    2.0748   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.1299   -1.6589 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -1.3813   -1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0278   -2.1467   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -1.5840    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -1.9211    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -1.1394    2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.2798    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    0.7071    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.4474    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    1.1819   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.1952   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.5497    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.0519    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    2.0498    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    2.3994   -1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.6512   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    3.6951   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    2.9689    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.5053    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -1.9169    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -2.8903   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -1.3681   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.1562   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.0035   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -3.2321   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.1453   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -2.7070    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -1.1869    3.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    0.9232    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.2280    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.7250   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -0.0169   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 18  2  1  0
 28 20  1  0
 14  6  1  0
 28 23  1  0
 14  9  1  0
  3 29  1  0
  4 30  1  1
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  6
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cyclo(TRP-TRP)	ChEBI
Cyclo-(L-TRP-D-TRP)	ChEBI
Fellutanine a	ChEBI
Cyclo(tryptophyl-tryptophyl)	MeSH

Chemical Formula

C₂₂H₂₀N₄O₂

Average Mass

372.4280 Da

Monoisotopic Mass

372.15863 Da

IUPAC Name

(3R,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione

Traditional Name

(3R,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

O=C1N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H]1CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+

InChI Key

DNHODRZUCGXYKU-BGYRXZFFSA-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
Penicillium fellutanum	NPAtlas	10843594
Penicillium piscarium	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Micromonospora sp.	KNApSAcK Database	22123792

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	2.23	ALOGPS
logP	2.44	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	39.14 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

NPA012964

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026623

Chemspider ID

5029374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fellutanine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

70168

Good Scents ID

Not Available

References

General References

Kozlovsky AG, Vinokurova NG, Adanin VM, Burkhardt G, Dahse HM, Grafe U: New diketopiperazine alkaloids from Penicillium fellutanum. J Nat Prod. 2000 May;63(5):698-700. doi: 10.1021/np9903853. [PubMed:10843594 ]
Schulz D, Ohlendorf B, Zinecker H, Schmaljohann R, Imhoff JF: Eutypoids B-E produced by a Penicillium sp. strain from the North Sea. J Nat Prod. 2011 Jan 28;74(1):99-101. doi: 10.1021/np100633k. Epub 2010 Dec 3. [PubMed:21126094 ]
Kozlovskii AG, Vinokurova NG, Adanin VM: [Diketopiperazine alkaloids from the fungus Penicillium piscarium Westling]. Prikl Biokhim Mikrobiol. 2000 May-Jun;36(3):317-21. [PubMed:10867952 ]
Vinokurova NG, Boichenko LV, Arinbasarov MU: [Formation of alkaloids from Penicillium species fungi during growth on wheat kernels]. Prikl Biokhim Mikrobiol. 2003 Jul-Aug;39(4):457-60. [PubMed:14520967 ]
Ezekiel CN, Kraak B, Sandoval-Denis M, Sulyok M, Oyedele OA, Ayeni KI, Makinde OM, Akinyemi OM, Krska R, Crous PW, Houbraken J: Diversity and toxigenicity of fungi and description of Fusarium madaense sp. nov. from cereals, legumes and soils in north-central Nigeria. MycoKeys. 2020 Jun 8;67:95-124. doi: 10.3897/mycokeys.67.52716. eCollection 2020. [PubMed:32565683 ]

Showing NP-Card for Fellutanine A (NP0003309)

MOL for NP0003309 (Fellutanine A)

3D MOL for NP0003309 (Fellutanine A)

3D SDF for NP0003309 (Fellutanine A)

3D-SDF for NP0003309 (Fellutanine A)

PDB for NP0003309 (Fellutanine A)

3D PDB for NP0003309 (Fellutanine A)

SMILES for NP0003309 (Fellutanine A)

INCHI for NP0003309 (Fellutanine A)

Structure for NP0003309 (Fellutanine A)

3D Structure for NP0003309 (Fellutanine A)