NP-MRD: Showing NP-Card for 2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid (NP0264675)

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Record Information

Version

2.0

Created at

2022-09-08 08:17:30 UTC

Updated at

2022-09-08 08:17:31 UTC

NP-MRD ID

NP0264675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid

Description

2-[(2-{[2-Amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxy-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid 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. 2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid is found in Streptomyces tendae. 2-[(2-{[2-Amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxy-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521372D          

 42 44  0  0  0  0            999 V2000
   11.3476   -4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   -2.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -3.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -2.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116   -0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706    0.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6365   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235    0.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6589   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506   -3.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1340   -5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9701   -6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228   -5.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231521372D          

 42 44  0  0  0  0            999 V2000
   11.3476   -4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115   -2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   -2.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -3.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   -2.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7415   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -3.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   -3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -4.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   -3.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506   -3.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9867   -4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8062   -4.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   -5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6423   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9701   -6.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228   -5.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949   -5.1320    0.0000 N   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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(N)C(=O)NC(C1OC(C(O)C1O)N1C=C(NC1=O)C=O)C(=O)NC(CCO)C(O)=O)C(O)C1=CC=C(O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N6O12/c1-9(16(34)12-3-2-11(33)6-26-12)14(25)20(37)29-15(21(38)28-13(4-5-31)23(39)40)19-17(35)18(36)22(42-19)30-7-10(8-32)27-24(30)41/h2-3,6-9,13-19,22,31,33-36H,4-5,25H2,1H3,(H,27,41)(H,28,38)(H,29,37)(H,39,40)

> <INCHI_KEY>
AXLSHTZCWKCFBP-UHFFFAOYSA-N

> <FORMULA>
C24H32N6O12

> <MOLECULAR_WEIGHT>
596.55

> <EXACT_MASS>
596.207820494

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.57313506659805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-7.21883702643429

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.464891521555867

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8521131083893314

> <JCHEM_PKA_STRONGEST_BASIC>
7.532024561470099

> <JCHEM_POLAR_SURFACE_AREA>
294.2

> <JCHEM_REFRACTIVITY>
136.29729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(4-formyl-2-oxo-3H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}-4-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      21.182  -7.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.100  -6.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.488  -5.340   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      22.406  -4.104   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      19.958  -5.163   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      19.040  -6.400   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      19.346  -3.750   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.816  -3.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.205  -2.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.702  -1.825   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.556  -0.292   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.969   0.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.305   1.823   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.988  -0.835   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.521  -0.689   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      14.231   0.492   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.817  -0.120   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.799   1.035   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.582   2.361   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.085   2.025   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.240   3.044   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.266   0.890   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.373   2.145   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.899  -4.810   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.511  -6.223   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      15.369  -4.634   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      14.451  -5.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.921  -5.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.473  -6.753   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.063  -7.283   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.145  -8.520   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.593  -7.460   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.630  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      24.548  -5.693   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      24.242  -8.343   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.772  -8.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.384  -9.933   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.466 -11.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      26.078 -12.583   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      23.936 -10.993   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      23.324  -9.580   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22                                                            
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxy-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoate	Generator

Chemical Formula

C₂₄H₃₂N₆O₁₂

Average Mass

596.5500 Da

Monoisotopic Mass

596.20782 Da

IUPAC Name

2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}-4-hydroxybutanoic acid

Traditional Name

2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(4-formyl-2-oxo-3H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}-4-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C(N)C(=O)NC(C1OC(C(O)C1O)N1C=C(NC1=O)C=O)C(=O)NC(CCO)C(O)=O)C(O)C1=CC=C(O)C=N1

InChI Identifier

InChI=1S/C24H32N6O12/c1-9(16(34)12-3-2-11(33)6-26-12)14(25)20(37)29-15(21(38)28-13(4-5-31)23(39)40)19-17(35)18(36)22(42-19)30-7-10(8-32)27-24(30)41/h2-3,6-9,13-19,22,31,33-36H,4-5,25H2,1H3,(H,27,41)(H,28,38)(H,29,37)(H,39,40)

InChI Key

AXLSHTZCWKCFBP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces tendae	LOTUS Database	35616633

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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Glycosyl compound
N-glycosyl compound
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Imidazole-4-carbonyl group
Aralkylamine
Aryl-aldehyde
Hydroxypyridine
N-substituted imidazole
Fatty acyl
Pyridine
N-acyl-amine
Fatty amide
1,3-aminoalcohol
Heteroaromatic compound
Azole
Imidazole
Vinylogous amide
Tetrahydrofuran
Carboxamide group
Amino acid or derivatives
Urea
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Aromatic alcohol
Organic oxygen compound
Aldehyde
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
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	-1.7	ALOGPS
logP	-7.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	294.2 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	56.57 Å³	ChemAxon
Number of Rings	3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid (NP0264675)

MOL for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

3D MOL for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

3D SDF for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

3D-SDF for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

PDB for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

3D PDB for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

SMILES for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

INCHI for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

Structure for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)

3D Structure for NP0264675 (2-[(2-{[2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene)amino]-4-hydroxybutanoic acid)