NP-MRD: Showing NP-Card for 3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid (NP0295018)

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Record Information

Version

2.0

Created at

2022-09-10 03:48:49 UTC

Updated at

2022-09-10 03:48:49 UTC

NP-MRD ID

NP0295018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid

Description

SCHEMBL1649267 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid is found in Streptomyces griseoverticillatus. Based on a literature review very few articles have been published on SCHEMBL1649267.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205482D          

 48 49  0  0  1  0            999 V2000
    0.3630    1.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6 47  1  0  0  0  0
 47 48  1  4  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102205482D          

 48 49  0  0  1  0            999 V2000
    0.3630    1.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 10  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 16  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
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 39 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0295018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC(O)C(N)CC(O)=NC1CN=C(O)[C@H](N=C(O)\C(=C\NC(O)=N)N=C(O)C(CO)N=C(O)C(CO)N=C1O)C1CCNC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10?,11?,12?,14?,15?,16?,18-/m1/s1

> <INCHI_KEY>
HPWIIERXAFODPP-HJSHBDTPSA-N

> <FORMULA>
C25H43N13O10

> <MOLECULAR_WEIGHT>
685.7

> <EXACT_MASS>
685.325584637

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.24778493441949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-diamino-4-hydroxy-N-[(3R,6Z)-2,5,8,11,14-pentahydroxy-6-{[(C-hydroxycarbonimidoyl)amino]methylidene}-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid

> <JCHEM_LOGP>
-9.580840802239267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.004073692060155

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5025541563584723

> <JCHEM_PKA_STRONGEST_BASIC>
11.73749124717811

> <JCHEM_POLAR_SURFACE_AREA>
412.29

> <JCHEM_REFRACTIVITY>
186.2249

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,6-diamino-4-hydroxy-N-[(3R,6Z)-2,5,8,11,14-pentahydroxy-6-[(C-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  N   UNK     0       0.678   2.129   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.207   2.311   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.813   3.727   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       3.129   1.078   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      18.672   0.000   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.873  -4.158   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   22   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39                                                       
CONECT   46   38   47                                                       
CONECT   47   46    6   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₃N₁₃O₁₀

Average Mass

685.7000 Da

Monoisotopic Mass

685.32558 Da

IUPAC Name

3,6-diamino-4-hydroxy-N-[(3R,6Z)-2,5,8,11,14-pentahydroxy-6-{[(C-hydroxycarbonimidoyl)amino]methylidene}-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid

Traditional Name

3,6-diamino-4-hydroxy-N-[(3R,6Z)-2,5,8,11,14-pentahydroxy-6-[(C-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid

CAS Registry Number

Not Available

SMILES

NCCC(O)C(N)CC(O)=NC1CN=C(O)[C@H](N=C(O)\C(=C\NC(O)=N)N=C(O)C(CO)N=C(O)C(CO)N=C1O)C1CCNC(=N)N1

InChI Identifier

InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/b13-7-/t10?,11?,12?,14?,15?,16?,18-/m1/s1

InChI Key

HPWIIERXAFODPP-HJSHBDTPSA-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
Streptomyces griseoverticillatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
Fatty amide
Fatty acyl
Vinylogous amide
1,3-aminoalcohol
Amino acid or derivatives
1,2-aminoalcohol
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Guanidine
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-9.6	ChemAxon
pKa (Strongest Acidic)	2.5	ChemAxon
pKa (Strongest Basic)	11.74	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	412.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	186.22 m³·mol⁻¹	ChemAxon
Polarizability	65.25 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

2297771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3032903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid (NP0295018)

MOL for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

3D MOL for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

3D SDF for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

3D-SDF for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

PDB for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

3D PDB for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

SMILES for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

INCHI for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

Structure for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)

3D Structure for NP0295018 (3,6-diamino-4-hydroxy-n-[(3r,6z)-2,5,8,11,14-pentahydroxy-6-[(c-hydroxycarbonimidoylamino)methylidene]-9,12-bis(hydroxymethyl)-3-(2-imino-1,3-diazinan-4-yl)-1,4,7,10,13-pentaazacyclohexadeca-1,4,7,10,13-pentaen-15-yl]hexanimidic acid)