NP-MRD: Showing NP-Card for Communesin F (NP0005232)

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Record Information

Version

2.0

Created at

2020-12-09 02:32:10 UTC

Updated at

2024-09-03 04:16:07 UTC

NP-MRD ID

NP0005232

Natural Product DOI

https://doi.org/10.57994/0539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Communesin F

Provided By

NPAtlas

Description

Communesin F is found in Penicillium and Penicillium expansum. Communesin F was first documented in 2017 (PMID: 28926206). Based on a literature review a small amount of articles have been published on Communesin F (PMID: 30760839) (PMID: 29090575) (PMID: 28219006).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

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M  END


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    3.7059   -0.3760   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    3.3206    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28  4  1  0  0  0  0
 24  7  1  0  0  0  0
 28  7  1  0  0  0  0
 13  8  1  0  0  0  0
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 23 18  1  0  0  0  0
 29 22  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 37  1  0  0  0  0
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 33 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@@]23C([H])([H])C([H])([H])N(C(=O)C([H])([H])[H])[C@]2([H])N2C([H])([H])C([H])([H])[C@@]33C4=C(C([H])=C([H])C([H])=C4N(C([H])([H])[H])[C@@]13[H])[C@@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m1/s1

> <INCHI_KEY>
AJKLOOXVDIANRY-MGDFUXISSA-N

> <FORMULA>
C28H32N4O

> <MOLECULAR_WEIGHT>
440.591

> <EXACT_MASS>
440.257611666

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.53524426037173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,6R,14R,22R,25R)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethan-1-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.8812889686666683

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.410735892664466

> <JCHEM_PKA_STRONGEST_BASIC>
6.3942117043676765

> <JCHEM_POLAR_SURFACE_AREA>
38.82000000000001

> <JCHEM_REFRACTIVITY>
133.75720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,6R,14R,22R,25R)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

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 13  8  1  0
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 33 65  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      -0.844   3.925  -3.276  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.135   3.124  -2.251  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.115   3.244  -2.176  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.874   2.266  -1.407  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.298   2.087  -1.442  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.640   0.948  -0.547  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.317   0.427   0.029  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.531   0.204   1.463  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.011   0.964   2.459  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.296   0.665   3.799  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.111  -0.406   4.137  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.626  -1.163   3.094  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.357  -0.885   1.783  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.893  -1.676   0.737  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.185  -1.876  -0.519  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.556  -3.175  -0.391  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.165  -4.424  -0.724  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.254  -2.950   0.119  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.685  -3.788   0.681  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.925  -3.276   1.074  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.222  -1.943   0.907  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.301  -1.112   0.353  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.083  -1.628  -0.028  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.069  -0.924  -0.638  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.625  -0.613  -2.059  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.759   0.002  -1.984  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.953   0.879  -0.856  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.298   1.417  -0.351  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.768   0.305   0.201  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.206   0.382  -0.076  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.955   1.377   0.383  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.305   2.433   1.198  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.412   1.480   0.119  0.00  0.00           C+0
HETATM   34  H   UNK     0      -1.637   3.340  -3.797  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.351   4.792  -2.796  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.155   4.278  -4.088  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.674   1.971  -2.488  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.841   3.006  -1.069  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.304   1.267   0.281  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.164   0.163  -1.140  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.371   1.814   2.320  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.897   1.252   4.615  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.345  -0.656   5.166  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.264  -1.998   3.368  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.809  -2.127   0.871  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.885  -1.892  -1.379  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.570  -5.271  -0.286  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.182  -4.515  -0.323  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.211  -4.623  -1.815  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.494  -4.842   0.831  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.644  -3.973   1.517  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.176  -1.581   1.215  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.514  -1.589  -2.575  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.348  -0.018  -2.628  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.892   0.605  -2.905  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.552  -0.767  -1.980  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.006   2.136   0.437  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.532   0.824   1.140  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.706  -0.376  -0.669  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.967   3.321   1.231  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.236   2.068   2.258  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.303   2.677   0.787  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.644   0.895  -0.800  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.755   2.514  -0.049  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.025   1.017   0.937  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6   37   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6    8   24   28                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   24   46                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   47   48   49                                             
CONECT   18   16   19   23                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   21   51                                                  
CONECT   21   20   22   52                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   18                                                  
CONECT   24   23   25    7   15                                             
CONECT   25   24   26   53   54                                             
CONECT   26   25   27   55   56                                             
CONECT   27   26   28   29                                                  
CONECT   28   27    4    7   57                                             
CONECT   29   27   30   22   58                                             
CONECT   30   29   31   59                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   60   61   62                                             
CONECT   33   31   63   64   65                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

RDKit          3D

65 71  0  0  0  0  0  0  0  0999 V2000
   -0.8442    3.9253   -3.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    3.1239   -2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    3.2438   -2.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    2.2658   -1.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    2.0874   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    0.9475   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    0.4266    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5310    0.2036    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.9636    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.6654    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.4064    4.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.1630    3.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.8847    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -1.6761    0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.8759   -0.5187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5556   -3.1747   -0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -4.4237   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -2.9504    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -3.7879    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -3.2762    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -1.9430    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -1.1121    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -1.6275   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -0.9243   -0.6375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6252   -0.6128   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    0.0015   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    0.8791   -0.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    1.4165   -0.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7681    0.3045    0.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2062    0.3822   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    1.3770    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    2.4332    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    1.4798    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    3.3399   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    4.7921   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    4.2779   -4.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    1.9707   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    3.0060   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    1.2669    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.1633   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.8144    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    1.2516    4.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -0.6562    5.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -1.9977    3.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -2.1272    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -1.8915   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -5.2710   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -4.5148   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -4.6231   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -4.8419    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -3.9732    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -1.5814    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -1.5886   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.0183   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.6054   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -0.7665   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    2.1365    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    0.8242    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -0.3760   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    3.3206    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    2.0677    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.6766    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.8954   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546    2.5137   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.0167    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 28  4  1  0
 24  7  1  0
 28  7  1  0
 13  8  1  0
 24 15  1  0
 23 18  1  0
 29 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  6
 17 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  1
 29 58  1  1
 30 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂N₄O

Average Mass

440.5910 Da

Monoisotopic Mass

440.25761 Da

IUPAC Name

1-[(2S,6R,14R,22R,25R)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethan-1-one

Traditional Name

1-[(2S,6R,14R,22R,25R)-15-methyl-25-(2-methylprop-1-en-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

CAS Registry Number

Not Available

SMILES

CN1[C@H]2NC3=CC=CC=C3[C@@]34CCN([C@@H]3N3CC[C@]24C2=C1C=CC=C2[C@H]3C=C(C)C)C(C)=O

InChI Identifier

InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m1/s1

InChI Key

AJKLOOXVDIANRY-MGDFUXISSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	catherine.roullier@univ-nantes.fr	Not Available	Not Available	2023-03-18	View Spectrum

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	NPAtlas	15056914
Penicillium expansum	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	3.88	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	6.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.76 m³·mol⁻¹	ChemAxon
Polarizability	49.54 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006796

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00051806

Chemspider ID

28284692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24741372

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakajima M, Tsukano C, Yasui M, Takemoto Y: Synthesis of the ABCDG ring skeleton of communesin F based on carboborylation of 1,3-diene and Bi(OTf)3-catalyzed cyclizations. J Antibiot (Tokyo). 2019 Jun;72(6):407-419. doi: 10.1038/s41429-019-0142-7. Epub 2019 Feb 13. [PubMed:30760839 ]
Park J, Jean A, Chen DY: Organocatalytic and Late-Stage CH-Functionalization Enabled Asymmetric Synthesis of Communesin F and Putative Communesins. J Org Chem. 2018 Jul 6;83(13):6936-6957. doi: 10.1021/acs.joc.7b02426. Epub 2017 Nov 9. [PubMed:29090575 ]
Park J, Jean A, Chen DY: Asymmetric Total Syntheses of Communesin F and a Putative Member of the Communesin Family. Angew Chem Int Ed Engl. 2017 Nov 6;56(45):14237-14240. doi: 10.1002/anie.201707806. Epub 2017 Oct 4. [PubMed:28926206 ]
Liang X, Zhang TY, Zeng XY, Zheng Y, Wei K, Yang YR: Ir-Catalyzed Asymmetric Total Synthesis of (-)-Communesin F. J Am Chem Soc. 2017 Mar 8;139(9):3364-3367. doi: 10.1021/jacs.7b00854. Epub 2017 Feb 24. [PubMed:28219006 ]
DOI: 10.1002/chem.202300103

Showing NP-Card for Communesin F (NP0005232)

MOL for NP0005232 (Communesin F)

3D MOL for NP0005232 (Communesin F)

3D SDF for NP0005232 (Communesin F)

3D-SDF for NP0005232 (Communesin F)

PDB for NP0005232 (Communesin F)

3D PDB for NP0005232 (Communesin F)

SMILES for NP0005232 (Communesin F)

INCHI for NP0005232 (Communesin F)

Structure for NP0005232 (Communesin F)

3D Structure for NP0005232 (Communesin F)