NP-MRD: Showing NP-Card for (2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid (NP0325748)

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Record Information

Version

2.0

Created at

2022-09-12 06:44:33 UTC

Updated at

2022-09-12 06:44:33 UTC

NP-MRD ID

NP0325748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid

Description

Saframycin Mx-1 belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. (2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid is found in Myxococcus xanthus. Based on a literature review very few articles have been published on Saframycin Mx-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208442D          

 42 46  0  0  1  0            999 V2000
    8.8945    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167    2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    2.7996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7844    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    3.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    4.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031    4.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    5.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4475    5.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    4.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    2.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    3.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5639    3.5330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8455    3.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1958    3.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0302    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5434    1.7988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9620    2.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.0952    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
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 21 22  1  6  0  0  0
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 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 20  1  1  0  0  0
 39 40  1  0  0  0  0
  8 40  1  0  0  0  0
 38 41  1  6  0  0  0
 23 41  1  6  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122208442D          

 42 46  0  0  1  0            999 V2000
    8.8945    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167    2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8746    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9400    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    2.7996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5832    3.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6031    4.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3587    3.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    3.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.5330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8455    3.1273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1958    3.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    2.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    3.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5434    1.7988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1212    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    2.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.0952    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 20  1  1  0  0  0
 39 40  1  0  0  0  0
  8 40  1  0  0  0  0
 38 41  1  6  0  0  0
 23 41  1  6  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H]2[C@H](O)N3[C@@H](CC4=C([C@@H]3CN=C(O)[C@H](C)N)C(=O)C(OC)=C(C)C4=O)[C@H](N2C)C2=C(O)C(OC)=C(C)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19-,20-,27-,29-/m0/s1

> <INCHI_KEY>
QSLZNGPMBOCIAZ-WXFGBZQYSA-N

> <FORMULA>
C29H38N4O9

> <MOLECULAR_WEIGHT>
586.642

> <EXACT_MASS>
586.26387882

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.754787475395304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-{[(1R,2S,10R,12S,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid

> <JCHEM_LOGP>
-1.0682166623816156

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.591084731436695

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5472497431111902

> <JCHEM_PKA_STRONGEST_BASIC>
8.964991937540919

> <JCHEM_POLAR_SURFACE_AREA>
187.60999999999999

> <JCHEM_REFRACTIVITY>
153.46539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-{[(1R,2S,10R,12S,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      16.603   2.697   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.525   3.797   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.033   3.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.621   1.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.699   0.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.129   1.544   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.717   0.060   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.051   2.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.463   4.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.955   4.511   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.367   5.995   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.385   5.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.797   6.710   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.289   7.094   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.701   8.578   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.193   8.962   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.623   9.677   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.035  11.161   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.131   9.292   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       8.894   4.841   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.136   6.182   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.085   7.395   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.653   6.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.312   5.838   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.099   6.787   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.314   8.311   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.899   4.354   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.359   4.368   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.602   5.709   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.577   3.042   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.037   3.057   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.334   1.701   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.551   0.375   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.011   0.389   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.874   1.687   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.631   0.346   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.656   3.013   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.140   2.600   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.481   3.358   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.560   2.259   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       7.396   4.659   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.742   3.911   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   40                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   12   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   41                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   37                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   27   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   20   40                                                  
CONECT   40   39    8                                                       
CONECT   41   38   23   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈N₄O₉

Average Mass

586.6420 Da

Monoisotopic Mass

586.26388 Da

IUPAC Name

(2S)-2-amino-N-{[(1R,2S,10R,12S,13S,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H]2[C@H](O)N3[C@@H](CC4=C([C@@H]3CN=C(O)[C@H](C)N)C(=O)C(OC)=C(C)C4=O)[C@H](N2C)C2=C(O)C(OC)=C(C)C(O)=C12

InChI Identifier

InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19-,20-,27-,29-/m0/s1

InChI Key

QSLZNGPMBOCIAZ-WXFGBZQYSA-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

Species Name	Source	Reference
Myxococcus xanthus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Isoquinoline quinone
Benzazocine
Alanine or derivatives
Isoquinolone
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Vinylogous ester
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Ketone
Hemiaminal
Alkanolamine
Polyol
Organoheterocyclic compound
Dialkyl ether
Ether
Azacycle
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
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	-1.1	ChemAxon
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.47 m³·mol⁻¹	ChemAxon
Polarizability	59.75 Å³	ChemAxon
Number of Rings	5	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

21254093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid (NP0325748)

MOL for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

3D MOL for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

3D SDF for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

3D-SDF for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

PDB for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

3D PDB for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

SMILES for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

INCHI for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

Structure for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)

3D Structure for NP0325748 ((2s)-2-amino-n-{[(1r,2s,10r,12s,13s,14s)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl}propanimidic acid)