NP-MRD: Showing NP-Card for (2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid (NP0144195)

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Record Information

Version

2.0

Created at

2022-09-01 23:05:36 UTC

Updated at

2022-09-01 23:05:36 UTC

NP-MRD ID

NP0144195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

Description

Anabaenopeptin NZ857 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid was first documented in 2021 (PMID: 33616690). Based on a literature review very few articles have been published on Anabaenopeptin NZ857 (PMID: 35589875).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201052D          

 62 65  0  0  1  0            999 V2000
    2.5666   11.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   11.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6115   12.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   11.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7918   11.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   10.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   10.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    9.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    9.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    8.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    8.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    8.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    7.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6178    6.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3138    8.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0176    4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    4.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7406    7.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2815    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2320   11.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   12.4073    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
  3  4  1  6  0  0  0
  5  3  1  1  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  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
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 32 33  1  6  0  0  0
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  5 61  1  0  0  0  0
 61 62  1  4  0  0  0
M  END

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
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    2.5199   -4.7927   -2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7257   -2.4637   -2.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022201052D          

 62 65  0  0  1  0            999 V2000
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  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
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  9 25  1  0  0  0  0
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 50 60  1  0  0  0  0
 60 61  2  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0144195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)CN(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t28-,34-,35+,36+,37+,39+/m1/s1

> <INCHI_KEY>
HRGWILAIPXJBIB-WDOAQSLDSA-N

> <FORMULA>
C45H59N7O10

> <MOLECULAR_WEIGHT>
858.006

> <EXACT_MASS>
857.432341128

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.78757334225857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
7.388311144999999

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6294141841848853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1829497497019212

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289322687745

> <JCHEM_POLAR_SURFACE_AREA>
273.04999999999995

> <JCHEM_REFRACTIVITY>
231.02360000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic 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       4.791  21.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.712  22.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.221  22.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.142  23.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.809  20.657   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.345  20.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.928  19.346   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.424  18.980   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.752  18.351   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.086  17.581   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.086  16.041   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.752  15.271   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.420  15.271   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.420  13.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.753  12.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.753  11.421   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.087  10.651   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.087   9.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.753   8.341   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.420   9.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.420  10.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.086  12.961   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.086  11.421   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.752  13.731   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.452  16.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.027  16.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.819  14.584   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.606  14.001   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.814  12.475   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.239  11.892   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.447  10.366   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.457  12.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882  12.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.090  10.726   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.515  10.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.723   8.617   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.149   8.034   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.366   8.977   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.792   8.394   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.158  10.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.733  11.086   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.249  14.361   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.467  15.304   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.892  14.721   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.259  16.830   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -2.833  17.413   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.616  16.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.626  18.938   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.843  19.881   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.200  19.521   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.418  20.464   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.210  21.990   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.428  22.933   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.853  22.350   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.071  23.293   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.863  24.819   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.080  25.762   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.437  25.402   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.220  24.459   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      -0.992  21.047   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       0.433  21.630   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.608  23.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   32   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   60                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60   50   61                                                       
CONECT   61   60    5   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₉N₇O₁₀

Average Mass

858.0060 Da

Monoisotopic Mass

857.43234 Da

IUPAC Name

(2S)-2-({[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)CN(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t28-,34-,35+,36+,37+,39+/m1/s1

InChI Key

HRGWILAIPXJBIB-WDOAQSLDSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
N-carbamoyl-alpha-amino acid or derivatives
N-carbamoyl-alpha-amino acid
Macrolactam
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.94	ALOGPS
logP	7.39	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	273.05 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	231.02 m³·mol⁻¹	ChemAxon
Polarizability	89.79 Å³	ChemAxon
Number of Rings	4	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

27023424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25136485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maiti PK, Mandal S: Comprehensive genome analysis of Lentzea reveals repertoire of polymer-degrading enzymes and bioactive compounds with clinical relevance. Sci Rep. 2022 May 19;12(1):8409. doi: 10.1038/s41598-022-12427-7. [PubMed:35589875 ]
Pranav PS, Mahalakshmi B, Sivakumar R, Karthikeyan R, Rajendhran J: Whole-Genome Sequence Analysis of Paenibacillus alvei JR949 Revealed Biosynthetic Gene Clusters Coding for Novel Antimicrobials. Curr Microbiol. 2021 Apr;78(4):1168-1176. doi: 10.1007/s00284-021-02393-0. Epub 2021 Feb 22. [PubMed:33616690 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid (NP0144195)

MOL for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D MOL for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D SDF for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D-SDF for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

PDB for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D PDB for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

SMILES for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

INCHI for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

Structure for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D Structure for NP0144195 ((2s)-2-({[(3s,9s,12s,15r)-12-[(2r)-butan-2-yl]-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)