NP-MRD: Showing NP-Card for Nyuzenamide E (NP0333410)

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Record Information

Version

2.0

Created at

2024-06-14 12:56:21 UTC

Updated at

2026-05-22 10:35:17 UTC

NP-MRD ID

NP0333410

Natural Product DOI

https://doi.org/10.57994/2815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nyuzenamide E

Description

Nyuzenamide E belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Nyuzenamide E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02262315312D          

100106  0  0  1  0            999 V2000
   20.1789   -2.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4289   -2.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5691   -2.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4819   -3.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9469   -4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   -4.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7477   -2.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3301   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7071   -1.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8843   -1.4428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.3022   -1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6105   -0.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8866   -3.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005   -3.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 02262315312D          

100106  0  0  1  0            999 V2000
   20.1789   -2.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4289   -2.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5691   -2.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.3567   -4.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0333410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@]2([H])NC(=O)[C@@H](NC(=O)\C=C\C3=C(C=CC=C3)[C@H](O)[C@H](C)O)[C@@H](C)OC(=O)[C@@H](CC(N)=O)NC(=O)[C@]([H])(NC(=O)[C@H](O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C1=O)[C@@H](O)C1=CC(OC3=CC=C2C=C3)=C(O)C=C1)C(C)C)[C@@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C66H81N11O20/c1-31(2)27-41-57(86)76-64(93)63(92)75-52-56(85)38-20-24-44(79)45(28-38)97-39-22-18-36(19-23-39)51(74-60(89)50(34(6)96-66(95)42(29-46(67)80)70-62(52)91)71-47(81)25-21-35-13-10-11-16-40(35)54(83)33(5)78)61(90)73-49(32(3)4)59(88)68-30-48(82)72-53(55(84)37-14-8-7-9-15-37)65(94)77-26-12-17-43(77)58(87)69-41/h7-11,13-16,18-25,28,31-34,41-43,49-56,64,78-79,83-85,93H,12,17,26-27,29-30H2,1-6H3,(H2,67,80)(H,68,88)(H,69,87)(H,70,91)(H,71,81)(H,72,82)(H,73,90)(H,74,89)(H,75,92)(H,76,86)/b25-21+/t33-,34+,41+,42+,43-,49-,50-,51-,52+,53-,54+,55-,56-,64-/m0/s1

> <INCHI_KEY>
PXJKDEOEMUCIPB-JUGZKKSOSA-N

> <FORMULA>
C66H81N11O20

> <MOLECULAR_WEIGHT>
1348.431

> <EXACT_MASS>
1347.565934052

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
134.2217544666196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(1R,4S,7R,10S,16S,22S,25S,36S,39R,42R,43S)-39-(carbamoylmethyl)-4,32,36-trihydroxy-16-[(S)-hydroxy(phenyl)methyl]-42-methyl-7-(2-methylpropyl)-3,6,9,15,18,21,24,37,40,44-decaoxo-22-(propan-2-yl)-30,41-dioxa-2,5,8,14,17,20,23,38,45-nonaazapentacyclo[23.11.9.2^{26,29}.1^{31,35}.0^{10,14}]octatetraconta-26,28,31,33,35(46),47-hexaen-43-yl]-3-{2-[(1S,2S)-1,2-dihydroxypropyl]phenyl}prop-2-enamide

> <JCHEM_LOGP>
-2.571027306000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.67843292945375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.390753067280267

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226267516796589

> <JCHEM_POLAR_SURFACE_AREA>
482.20999999999987

> <JCHEM_REFRACTIVITY>
339.80860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(1R,4S,7R,10S,16S,22S,25S,36S,39R,42R,43S)-39-(carbamoylmethyl)-4,32,36-trihydroxy-16-[(S)-hydroxy(phenyl)methyl]-22-isopropyl-42-methyl-7-(2-methylpropyl)-3,6,9,15,18,21,24,37,40,44-decaoxo-30,41-dioxa-2,5,8,14,17,20,23,38,45-nonaazapentacyclo[23.11.9.2^{26,29}.1^{31,35}.0^{10,14}]octatetraconta-26,28,31,33,35(46),47-hexaen-43-yl]-3-{2-[(1S,2S)-1,2-dihydroxypropyl]phenyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-23         0                                  
HETATM    1  O   UNK     0      37.667  -4.086   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      36.267  -4.861   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.662  -5.125   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      34.500  -6.679   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      33.501  -7.875   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      34.266  -9.292   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      33.129  -5.267   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      34.216  -3.626   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      33.053  -2.582   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      31.517  -2.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.059  -2.150   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      28.564  -2.531   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      27.273  -1.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.753  -1.963   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      24.325  -1.385   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      22.824  -1.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.737   0.095   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      20.368   0.864   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.806   0.549   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.248   1.112   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.350   2.460   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      18.920   2.084   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      18.031  -1.083   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.932  -2.233   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.619  -3.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.968  -2.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.538  -3.665   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.273  -2.787   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      12.410  -5.199   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.359  -4.946   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.588  -5.982   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.294  -5.696   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.111  -4.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.892  -6.480   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      19.513  -8.094   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      20.803  -9.413   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.387 -10.896   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.895 -11.278   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.480 -12.761   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.556 -13.862   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.048 -13.480   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.464 -11.997   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.125 -14.581   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.617 -14.200   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.709 -16.064   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.141 -15.345   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.649 -15.726   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.572 -14.625   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.988 -13.142   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      22.295  -9.031   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.670  -6.393   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      22.525  -7.884   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      22.940  -6.509   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.330  -7.288   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.244  -8.442   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.732  -8.098   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.219  -6.607   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      17.521  -4.876   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.237  -3.226   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.741  -2.725   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.307  -3.100   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      19.201  -1.244   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.964  -0.094   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.469  -0.331   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.009  -1.865   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.378  -5.346   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.848  -5.647   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      23.997  -7.629   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0      24.490  -6.137   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      25.993  -6.581   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      27.480  -7.033   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.188  -8.687   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      27.594 -10.196   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      26.197  -9.935   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      29.011  -7.255   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      30.462  -7.789   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      31.969  -8.168   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      30.128  -6.067   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      25.171  -4.796   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      23.046  -5.371   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.920  -5.813   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      19.672  -1.970   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      22.671   1.496   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      23.714  -2.376   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      26.926  -3.030   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      27.229   0.034   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      26.412   1.396   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      24.872   1.370   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      27.159   2.743   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      30.839  -0.617   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      30.937  -1.267   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      32.115  -0.274   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      33.423  -1.087   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      35.385  -2.456   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      37.086  -6.240   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      38.626  -6.222   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      39.411  -7.546   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      38.657  -8.889   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      37.117  -8.907   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      36.332  -7.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   95                                                  
CONECT    3    2    4    7    8                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   77                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    3    9   94                                                  
CONECT    9    8   10   93                                                  
CONECT   10    9   11   91                                                  
CONECT   11   10   12   90                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   86                                                  
CONECT   14   13   15   85                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   84                                                  
CONECT   17   16   18   83                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22   23                                             
CONECT   20   19   21   64                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   19   24   82                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   81                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   50                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   39                                                       
CONECT   50   36                                                            
CONECT   51   34   52   80                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   68   69                                             
CONECT   54   53   55   67                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   20   65                                                  
CONECT   65   64   59                                                       
CONECT   66   57   67                                                       
CONECT   67   66   54                                                       
CONECT   68   53                                                            
CONECT   69   53   70   79                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   75                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   71   76   78                                                  
CONECT   76   75   77                                                       
CONECT   77   76    5                                                       
CONECT   78   75                                                            
CONECT   79   69                                                            
CONECT   80   51                                                            
CONECT   81   30                                                            
CONECT   82   23                                                            
CONECT   83   17                                                            
CONECT   84   16                                                            
CONECT   85   14                                                            
CONECT   86   13   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   11                                                            
CONECT   91   10   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92    9                                                       
CONECT   94    8                                                            
CONECT   95    2   96  100                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99   95                                                       
MASTER        0    0    0    0    0    0    0    0  100    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₈₁N₁₁O₂₀

Average Mass

1348.4310 Da

Monoisotopic Mass

1347.56593 Da

IUPAC Name

(2E)-N-[(1R,4S,7R,10S,16S,22S,25S,36S,39R,42R,43S)-39-(carbamoylmethyl)-4,32,36-trihydroxy-16-[(S)-hydroxy(phenyl)methyl]-42-methyl-7-(2-methylpropyl)-3,6,9,15,18,21,24,37,40,44-decaoxo-22-(propan-2-yl)-30,41-dioxa-2,5,8,14,17,20,23,38,45-nonaazapentacyclo[23.11.9.2^{26,29}.1^{31,35}.0^{10,14}]octatetraconta-26,28,31,33,35(46),47-hexaen-43-yl]-3-{2-[(1S,2S)-1,2-dihydroxypropyl]phenyl}prop-2-enamide

Traditional Name

(2E)-N-[(1R,4S,7R,10S,16S,22S,25S,36S,39R,42R,43S)-39-(carbamoylmethyl)-4,32,36-trihydroxy-16-[(S)-hydroxy(phenyl)methyl]-22-isopropyl-42-methyl-7-(2-methylpropyl)-3,6,9,15,18,21,24,37,40,44-decaoxo-30,41-dioxa-2,5,8,14,17,20,23,38,45-nonaazapentacyclo[23.11.9.2^{26,29}.1^{31,35}.0^{10,14}]octatetraconta-26,28,31,33,35(46),47-hexaen-43-yl]-3-{2-[(1S,2S)-1,2-dihydroxypropyl]phenyl}prop-2-enamide

CAS Registry Number

Not Available

SMILES

[H][C@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@]2([H])NC(=O)[C@@H](NC(=O)\C=C\C3=C(C=CC=C3)[C@H](O)[C@H](C)O)[C@@H](C)OC(=O)[C@@H](CC(N)=O)NC(=O)[C@]([H])(NC(=O)[C@H](O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C1=O)[C@@H](O)C1=CC(OC3=CC=C2C=C3)=C(O)C=C1)C(C)C)[C@@H](O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C66H81N11O20/c1-31(2)27-41-57(86)76-64(93)63(92)75-52-56(85)38-20-24-44(79)45(28-38)97-39-22-18-36(19-23-39)51(74-60(89)50(34(6)96-66(95)42(29-46(67)80)70-62(52)91)71-47(81)25-21-35-13-10-11-16-40(35)54(83)33(5)78)61(90)73-49(32(3)4)59(88)68-30-48(82)72-53(55(84)37-14-8-7-9-15-37)65(94)77-26-12-17-43(77)58(87)69-41/h7-11,13-16,18-25,28,31-34,41-43,49-56,64,78-79,83-85,93H,12,17,26-27,29-30H2,1-6H3,(H2,67,80)(H,68,88)(H,69,87)(H,70,91)(H,71,81)(H,72,82)(H,73,90)(H,74,89)(H,75,92)(H,76,86)/b25-21+/t33-,34+,41+,42+,43-,49-,50-,51-,52+,53-,54+,55-,56-,64-/m0/s1

InChI Key

PXJKDEOEMUCIPB-JUGZKKSOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	[email protected]	Technical University of Denmark	Kah Yean Lum	2024-06-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	[email protected]	Technical University of Denmark	Kah Yean Lum	2024-06-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	[email protected]	Technical University of Denmark	Kah Yean Lum	2024-06-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	[email protected]	Technical University of Denmark	Kah Yean Lum	2024-06-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	[email protected]	Technical University of Denmark	Kah Yean Lum	2024-06-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	[email protected]	Technical University of Denmark	Kah Yean Lum	2024-06-14	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Leucine or derivatives
Asparagine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Cinnamic acid or derivatives
Cinnamic acid amide
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Phenylpropane
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-2.6	ChemAxon
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	482.21 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	339.81 m³·mol⁻¹	ChemAxon
Polarizability	134.22 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nyuzenamide E (NP0333410)

MOL for NP0333410 (Nyuzenamide E)

3D MOL for NP0333410 (Nyuzenamide E)

3D SDF for NP0333410 (Nyuzenamide E)

3D-SDF for NP0333410 (Nyuzenamide E)

PDB for NP0333410 (Nyuzenamide E)

3D PDB for NP0333410 (Nyuzenamide E)

SMILES for NP0333410 (Nyuzenamide E)

INCHI for NP0333410 (Nyuzenamide E)

Structure for NP0333410 (Nyuzenamide E)

3D Structure for NP0333410 (Nyuzenamide E)