NP-MRD: Showing NP-Card for (e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid (NP0151727)

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Record Information

Version

2.0

Created at

2022-09-02 08:04:56 UTC

Updated at

2022-09-02 08:04:56 UTC

NP-MRD ID

NP0151727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid

Description

CHEMBL4285729 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on CHEMBL4285729.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210042D          

 48 49  0  0  1  0            999 V2000
    4.3069   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0892    0.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354   -0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1088    2.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 17 65  1  0
 18 66  1  6
 19 67  1  0
 19 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  1
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 44 94  1  0
 45 95  1  0
 47 96  1  0
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 48101  1  0
M  END


  Mrv1652309022210042D          

 48 49  0  0  1  0            999 V2000
    4.3069   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354   -0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    2.1512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3461    2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    2.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    3.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    2.5283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1790    3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417    2.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4670    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    1.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834    2.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461    1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746    3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195    4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645    5.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5183    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094    7.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0632    7.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8259    7.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4797    7.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423    7.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8961    7.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6588    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7873    8.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341    1.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    0.3582    0.0000 C   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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 18 42  1  0  0  0  0
 42 43  2  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  4  0  0  0
 13 45  1  1  0  0  0
 45 46  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)CN2C(=O)[C@H](CN=C(O)[C@@H](CN=C(O)\C=C\N=C(\O)/C=C/C=C/CCC\C=C\CC[C@@H](C)O)N=C1O)NC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H53N7O7/c1-23(2)19-25-32(47)39-26(31(46)37-21-27-33(48)41(22-30(45)38-25)34(4,5)40-27)20-36-29(44)17-18-35-28(43)16-14-12-10-8-6-7-9-11-13-15-24(3)42/h9-12,14,16-18,23-27,40,42H,6-8,13,15,19-22H2,1-5H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,47)/b11-9+,12-10+,16-14+,18-17+/t24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
ZYRPJWFPEVMJTO-JSTHVSKWSA-N

> <FORMULA>
C34H53N7O7

> <MOLECULAR_WEIGHT>
671.84

> <EXACT_MASS>
671.400647075

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46115123993313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E,2E,4E,9E,13R)-13-hydroxy-N-[(1E)-2-({[(5S,8R,12S)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-C-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
-2.90084383295836

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.0865058300640205

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.604244896719359

> <JCHEM_PKA_STRONGEST_BASIC>
14.96508703468421

> <JCHEM_POLAR_SURFACE_AREA>
215.51999999999998

> <JCHEM_REFRACTIVITY>
187.2375

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E,2E,4E,9E,13R)-13-hydroxy-N-[(1E)-2-({[(5S,8R,12S)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-C-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.039  -2.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.260  -1.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.684  -1.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.057   0.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.633   0.727   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.413  -0.212   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.828   0.362   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.833   1.902   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.377  -0.154   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.438   1.067   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.309   2.337   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.846   2.427   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.159   4.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.379   4.955   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.803   4.368   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.024   5.307   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.820   6.833   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.447   4.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.668   5.659   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      11.091   5.071   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.294   3.545   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.074   2.606   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.718   2.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.938   3.897   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.362   3.310   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      16.582   4.249   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.006   3.662   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.379   5.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.600   6.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.396   8.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.617   9.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.414  10.707   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.634  11.646   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.431  13.173   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.651  14.112   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.075  13.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.295  14.464   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.719  13.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.939  14.816   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.363  14.229   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.736  16.342   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       8.650   3.193   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.430   2.254   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.006   2.841   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       1.494   3.373   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       1.128   1.877   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.400   2.068   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.173   0.669   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   18   43                                                       
CONECT   43   42    5   44                                                  
CONECT   44   43                                                            
CONECT   45   13   46                                                       
CONECT   46   45   10   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₃N₇O₇

Average Mass

671.8400 Da

Monoisotopic Mass

671.40065 Da

IUPAC Name

(E,2E,4E,9E,13R)-13-hydroxy-N-[(1E)-2-({[(5S,8R,12S)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-C-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)CN2C(=O)[C@H](CN=C(O)[C@@H](CN=C(O)\C=C\N=C(\O)/C=C/C=C/CCC\C=C\CC[C@@H](C)O)N=C1O)NC2(C)C

InChI Identifier

InChI=1S/C34H53N7O7/c1-23(2)19-25-32(47)39-26(31(46)37-21-27-33(48)41(22-30(45)38-25)34(4,5)40-27)20-36-29(44)17-18-35-28(43)16-14-12-10-8-6-7-9-11-13-15-24(3)42/h9-12,14,16-18,23-27,40,42H,6-8,13,15,19-22H2,1-5H3,(H,35,43)(H,36,44)(H,37,46)(H,38,45)(H,39,47)/b11-9+,12-10+,16-14+,18-17+/t24-,25+,26-,27+/m1/s1

InChI Key

ZYRPJWFPEVMJTO-JSTHVSKWSA-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 peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Imidazolidinone
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Imidazolidine
Secondary alcohol
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.85	ALOGPS
logP	-2.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-6.6	ChemAxon
pKa (Strongest Basic)	14.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.52 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	187.24 m³·mol⁻¹	ChemAxon
Polarizability	73.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

90664827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145992207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid (NP0151727)

MOL for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

3D MOL for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

3D SDF for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

3D-SDF for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

PDB for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

3D PDB for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

SMILES for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

INCHI for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

Structure for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)

3D Structure for NP0151727 ((e,2e,4e,9e,13r)-13-hydroxy-n-[(1e)-2-({[(5s,8r,12s)-3,6,9-trihydroxy-14,14-dimethyl-5-(2-methylpropyl)-15-oxo-1,4,7,10,13-pentaazabicyclo[10.2.1]pentadeca-3,6,9-trien-8-yl]methyl}-c-hydroxycarbonimidoyl)eth-1-en-1-yl]tetradeca-2,4,9-trienimidic acid)