NP-MRD: Showing NP-Card for JBIR-15 (NP0008653)

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Record Information

Version

2.0

Created at

2020-12-09 06:11:41 UTC

Updated at

2021-07-15 17:01:02 UTC

NP-MRD ID

NP0008653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-15

Provided By

NPAtlas

Description

JBIR-15 is found in Aspergillus, Aspergillus insulicola and Aspergillus sclerotiorum. JBIR-15 was first documented in 2009 (PMID: 19661713). Based on a literature review very few articles have been published on (2E,4E,6E)-N-[(3S,6S,9S)-2,5-dihydroxy-3,7-dimethyl-8-oxo-6-(propan-2-yl)-1,4,7-triazacyclododeca-1,4-dien-9-yl]octa-2,4,6-trienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106113D          

 64 64  0  0  0  0            999 V2000
    8.7870   -1.4605    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -1.3159    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -1.1879    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135   -1.0391    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.9082    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.7575   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -0.6598    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.4981    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.3472    1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.4759   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8844    1.7119   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698   -2.3002    4.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6915   -0.9102    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0648   -0.6021   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -0.1004   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3643   -1.7876   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -0.6148    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.9983    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -2.5182    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -3.6142    0.6414 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 26 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
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M  END

     RDKit          3D

 64 64  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106113D          

 64 64  0  0  0  0            999 V2000
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    8.4251   -1.3159    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0025   -0.2520   -1.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 27  1  0  0  0  0
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 29 30  2  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
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  2 34  1  0  0  0  0
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 28 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008653

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25-17-12-11-14-23-20(28)16(4)24-21(29)19(15(2)3)26(5)22(17)30/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6+,9-8-,13-10+/t16-,17-,19-/m0/s1

> <INCHI_KEY>
IBQPLRWXHSRNAW-VUOPYGPLSA-N

> <FORMULA>
C22H34N4O4

> <MOLECULAR_WEIGHT>
418.538

> <EXACT_MASS>
418.258005591

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.088113515698865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
0.9413508929999993

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.430154936094215

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.372409631038568

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4157678900407934

> <JCHEM_POLAR_SURFACE_AREA>
107.61000000000001

> <JCHEM_REFRACTIVITY>
118.89789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-N-[(3S,6S,9S)-6-isopropyl-3,7-dimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 29 30  2  0
 29 11  1  0
  1 31  1  0
  1 32  1  0
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  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
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 10 40  1  0
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 28 63  1  0
 28 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       8.787  -1.460   3.932  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.425  -1.316   2.511  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.164  -1.188   2.136  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.814  -1.039   0.743  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.723  -0.908   0.244  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.467  -0.758  -0.331  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.451  -0.660   0.563  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.089  -0.498   0.260  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.271  -0.347   1.261  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.477  -0.476  -1.018  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.003  -0.252  -1.101  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.665  -1.496  -0.718  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.403  -1.603   0.554  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.530  -2.590   0.612  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.487  -2.563  -0.432  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.762  -2.013  -0.506  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.755  -2.792  -0.699  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.140  -0.573  -0.388  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.360  -0.054  -1.758  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.282   0.161   0.487  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.716   1.435   0.486  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.305   2.255   1.325  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.603   2.017  -0.264  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.716   2.167  -1.726  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.399   2.797  -2.213  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.732   3.298  -2.010  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.293   1.619   0.247  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.080   2.009   1.675  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.239   0.997  -0.368  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.884   1.712  -0.284  0.00  0.00           O+0
HETATM   31  H   UNK     0       8.270  -2.300   4.424  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.886  -1.603   3.981  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.564  -0.561   4.538  0.00  0.00           H+0
HETATM   34  H   UNK     0       9.168  -1.309   1.742  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.440  -1.202   2.941  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.691  -0.910   0.075  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.231  -1.555  -0.920  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.142  -0.700  -1.345  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.753  -0.721   1.610  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.065  -0.602  -1.855  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.136  -0.100  -2.210  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.124  -2.329  -0.685  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.364  -1.788  -1.559  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.662  -0.615   0.912  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.679  -1.998   1.347  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.945  -2.518   1.650  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.026  -3.614   0.641  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.172  -3.073  -1.325  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.199  -0.609   0.055  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.388   1.038  -1.864  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.341  -0.409  -2.151  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.576  -0.522  -2.418  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.056  -0.452   1.362  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.587   3.150   0.032  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.884   1.300  -2.334  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.988   3.409  -1.387  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.723   2.090  -2.676  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.613   3.563  -3.022  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.581   3.191  -1.310  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.263   4.279  -2.001  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.142   3.121  -3.018  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.356   1.218   2.365  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.032   2.357   1.812  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.704   2.892   1.927  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   40                                                  
CONECT   11   10   12   29   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   12   14   44   45                                             
CONECT   14   13   15   46   47                                             
CONECT   15   14   16   48                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   49                                             
CONECT   19   18   50   51   52                                             
CONECT   20   18   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27   54                                             
CONECT   24   23   25   26   55                                             
CONECT   25   24   56   57   58                                             
CONECT   26   24   59   60   61                                             
CONECT   27   23   28   29                                                  
CONECT   28   27   62   63   64                                             
CONECT   29   27   30   11                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END

RDKit          3D

64 64  0  0  0  0  0  0  0  0999 V2000
    8.7870   -1.4605    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -1.3159    2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8135   -1.0391    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.9082    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.7575   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -0.6598    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.4981    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.3472    1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.4759   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.2520   -1.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6646   -1.4957   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -1.6029    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -2.5901    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1398   -0.5734   -0.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3602   -0.0539   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    0.1607    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    1.4352    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    2.2552    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    2.0174   -0.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7160    2.1672   -1.7265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3990    2.7971   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    3.2980   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    1.6189    0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    2.0092    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    0.9967   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.7119   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698   -2.3002    4.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856   -1.6028    3.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -0.5613    4.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -1.3093    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396   -1.2020    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6915   -0.9102    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -1.5546   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -0.6998   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -0.7211    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.6021   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -0.1004   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -2.3291   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -1.7876   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -0.6148    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.9983    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -2.5182    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -3.6142    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -3.0730   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -0.6088    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876    1.0381   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410   -0.4087   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -0.5215   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -0.4518    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    3.1498    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.3004   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    3.4093   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    2.0899   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    3.5628   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    3.1907   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    4.2786   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    3.1210   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    1.2182    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    2.3574    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    2.8921    1.9265 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  6
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 18 49  1  1
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 23 54  1  1
 24 55  1  6
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E)-N-[(3S,6S,9S)-2,5-Dihydroxy-3,7-dimethyl-8-oxo-6-(propan-2-yl)-1,4,7-triazacyclododeca-1,4-dien-9-yl]octa-2,4,6-trienimidate	Generator

Chemical Formula

C₂₂H₃₄N₄O₄

Average Mass

418.5380 Da

Monoisotopic Mass

418.25801 Da

IUPAC Name

(2E,6E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

Traditional Name

(2E,6E)-N-[(3S,6S,9S)-6-isopropyl-3,7-dimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]octa-2,4,6-trienamide

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C=C\C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25-17-12-11-14-23-20(28)16(4)24-21(29)19(15(2)3)26(5)22(17)30/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6+,9-8+,13-10+/t16-,17-,19-/m0/s1

InChI Key

IBQPLRWXHSRNAW-VUOPYGPLSA-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	NPAtlas	19661713
Aspergillus insulicola	LOTUS Database	35616633
Aspergillus sclerotiorum	LOTUS Database	35616633

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	1.93	ALOGPS
logP	0.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.9 m³·mol⁻¹	ChemAxon
Polarizability	47.09 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

NPA015629

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25034531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46906560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Motohashi K, Inaba S, Takagi M, Shin-ya K: JBIR-15, a new aspochracin derivative, isolated from a sponge-derived fungus, Aspergillus sclerotiorum Huber Sp080903f04. Biosci Biotechnol Biochem. 2009 Aug;73(8):1898-900. doi: 10.1271/bbb.90228. Epub 2009 Aug 7. [PubMed:19661713 ]

Showing NP-Card for JBIR-15 (NP0008653)

MOL for NP0008653 (JBIR-15)

3D MOL for NP0008653 (JBIR-15)

3D SDF for NP0008653 (JBIR-15)

3D-SDF for NP0008653 (JBIR-15)

PDB for NP0008653 (JBIR-15)

3D PDB for NP0008653 (JBIR-15)

SMILES for NP0008653 (JBIR-15)

INCHI for NP0008653 (JBIR-15)

Structure for NP0008653 (JBIR-15)

3D Structure for NP0008653 (JBIR-15)