NP-MRD: Showing NP-Card for n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid (NP0271218)

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Record Information

Version

2.0

Created at

2022-09-08 17:26:21 UTC

Updated at

2022-09-08 17:26:21 UTC

NP-MRD ID

NP0271218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid

Description

N-[16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid 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 N-[16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219262D          

 62 65  0  0  0  0            999 V2000
   12.9848    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7430    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3052   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3848   -0.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -1.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0716   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3464   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7748   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362   -1.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6928   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313   -2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -0.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7773   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104    0.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3099    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    3.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    4.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    2.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2255    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303    2.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405    2.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0352    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967    4.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5298    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3015    5.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245    6.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3860    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5192    7.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2908    8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    7.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069    4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401    4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4454    3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025    0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    1.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0459    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8111    1.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  8  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 15  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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  4 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END

     RDKit          3D

127130  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082219262D          

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M  END
> <DATABASE_ID>
NP0271218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N=C(O)CC1=CC=CC=C1)C(O)=NC1C(C)OC(=O)C(N=C(O)C(N=C(O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)

> <INCHI_KEY>
NPXHCDVDSCUWFX-UHFFFAOYSA-N

> <FORMULA>
C46H65N7O9

> <MOLECULAR_WEIGHT>
860.066

> <EXACT_MASS>
859.484376701

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
93.36646578103782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid

> <JCHEM_LOGP>
7.958474966625309

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.483651799556804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0119705009309485

> <JCHEM_PKA_STRONGEST_BASIC>
1.8404076861582557

> <JCHEM_POLAR_SURFACE_AREA>
242.14999999999992

> <JCHEM_REFRACTIVITY>
232.3384

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      24.238   2.276   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.787   0.803   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.836  -0.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.286   0.458   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      23.118  -0.838   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      22.143  -2.029   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.534  -3.519   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      20.708  -1.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.667  -3.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.313  -3.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.980  -3.815   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      19.108  -1.997   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      17.916  -1.022   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.164   0.498   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.475  -1.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.227  -3.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.418  -4.062   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.786  -3.631   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      15.283  -0.592   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.843  -1.136   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.594  -2.656   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.651  -0.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.129  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.436   0.981   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.531   2.065   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      12.899   1.359   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      14.340   1.903   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.532   0.928   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.589   3.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.397   4.398   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.645   5.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.453   6.893   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.702   8.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.142   8.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.334   7.983   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.086   6.463   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      16.029   3.968   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      17.221   2.993   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.972   1.473   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.661   3.537   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      18.910   5.057   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.350   5.602   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.542   4.627   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.599   7.122   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      19.407   8.097   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      19.656   9.617   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.096  10.161   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.464  10.592   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.712  12.112   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.521  13.087   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.769  14.607   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.210  15.151   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.401  14.176   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.153  12.656   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.040   7.666   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.288   9.186   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.231   6.691   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.853   2.562   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.605   1.042   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      21.294   3.107   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      22.486   2.132   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      23.914   2.707   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   61                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   58                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   44   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   40   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60    4   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Value	Source
N-[16-Benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidate	Generator

Chemical Formula

C₄₆H₆₅N₇O₉

Average Mass

860.0660 Da

Monoisotopic Mass

859.48438 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)CC1=CC=CC=C1)C(O)=NC1C(C)OC(=O)C(N=C(O)C(N=C(O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)

InChI Key

NPXHCDVDSCUWFX-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Polyol
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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

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

78071676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid (NP0271218)

MOL for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D MOL for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D SDF for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D-SDF for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

PDB for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D PDB for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

SMILES for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

INCHI for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

Structure for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)

3D Structure for NP0271218 (n-{16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid)