NP-MRD: Showing NP-Card for n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid (NP0225752)

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Record Information

Version

2.0

Created at

2022-09-06 04:34:20 UTC

Updated at

2022-09-06 04:34:21 UTC

NP-MRD ID

NP0225752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid

Description

N-{4-[N-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzene-1-carboximidic acid belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid. Based on a literature review very few articles have been published on N-{4-[N-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206342D          

 46 49  0  0  0  0            999 V2000
   -5.1364   -5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -5.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1364   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 44  1  0  0  0  0
  7 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062206342D          

 46 49  0  0  0  0            999 V2000
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   -0.1351   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -4.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241   -3.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -4.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    0.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -4.6707    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 44  2  0  0  0  0
 32 44  1  0  0  0  0
  7 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(C(O)=NCCCCN(CCCN=C(O)C2=CC=CC(O)=C2O)C(=O)C2COC(=N2)C2=CC=CC(O)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O10/c1-45-25-13-6-9-20(28(25)41)30(43)33-14-2-3-16-36(17-7-15-34-29(42)19-8-4-11-23(37)26(19)39)32(44)22-18-46-31(35-22)21-10-5-12-24(38)27(21)40/h4-6,8-13,22,37-41H,2-3,7,14-18H2,1H3,(H,33,43)(H,34,42)

> <INCHI_KEY>
PVABLKKBFSBUDV-UHFFFAOYSA-N

> <FORMULA>
C32H36N4O10

> <MOLECULAR_WEIGHT>
636.658

> <EXACT_MASS>
636.243143375

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.4006801146307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-(4-{[hydroxy(2-hydroxy-3-methoxyphenyl)methylidene]amino}butyl)formamido}propyl)-2,3-dihydroxybenzene-1-carboximidic acid

> <JCHEM_LOGP>
5.441884857000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.678531978434826

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.087241303241316

> <JCHEM_PKA_STRONGEST_BASIC>
4.255396897250084

> <JCHEM_POLAR_SURFACE_AREA>
217.45999999999995

> <JCHEM_REFRACTIVITY>
168.69719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-(4-{[hydroxy(2-hydroxy-3-methoxyphenyl)methylidene]amino}butyl)formamido}propyl)-2,3-dihydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.588 -11.029   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.254 -10.259   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.254  -8.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.588  -7.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.588  -6.409   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.254  -5.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.921  -6.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.587  -5.639   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.587  -4.099   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -4.253  -6.409   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.920  -5.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.586  -6.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.252  -5.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.082  -6.409   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.415  -5.639   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.749  -6.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.083  -5.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.416  -6.409   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.750  -5.639   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.084  -6.409   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.084  -7.949   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.417  -5.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.417  -4.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.751  -3.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.085  -4.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.085  -5.639   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.418  -6.409   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.751  -6.409   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.751  -7.949   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.415  -4.099   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.749  -3.329   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.082  -3.329   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.325  -3.955   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.356  -2.811   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.586  -1.477   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.212  -0.070   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.744   0.091   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.370   1.498   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.465   2.744   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.933   2.583   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.028   3.829   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.307   1.176   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.225   1.015   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       0.921  -1.797   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.921  -7.949   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.587  -8.719   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28                                                            
CONECT   30   15   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   36   43                                                  
CONECT   43   42                                                            
CONECT   44   35   32                                                       
CONECT   45    7    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-{4-[N-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzene-1-carboximidate	Generator

Chemical Formula

C₃₂H₃₆N₄O₁₀

Average Mass

636.6580 Da

Monoisotopic Mass

636.24314 Da

IUPAC Name

N-(3-{1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-(4-{[hydroxy(2-hydroxy-3-methoxyphenyl)methylidene]amino}butyl)formamido}propyl)-2,3-dihydroxybenzene-1-carboximidic acid

Traditional Name

N-(3-{1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-(4-{[hydroxy(2-hydroxy-3-methoxyphenyl)methylidene]amino}butyl)formamido}propyl)-2,3-dihydroxybenzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C(O)=NCCCCN(CCCN=C(O)C2=CC=CC(O)=C2O)C(=O)C2COC(=N2)C2=CC=CC(O)=C2O)=C1O

InChI Identifier

InChI=1S/C32H36N4O10/c1-45-25-13-6-9-20(28(25)41)30(43)33-14-2-3-16-36(17-7-15-34-29(42)19-8-4-11-23(37)26(19)39)32(44)22-18-46-31(35-22)21-10-5-12-24(38)27(21)40/h4-6,8-13,22,37-41H,2-3,7,14-18H2,1H3,(H,33,43)(H,34,42)

InChI Key

PVABLKKBFSBUDV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Salicylamide
Methoxyphenol
Alpha-amino acid or derivatives
Benzamide
Phenoxy compound
Methoxybenzene
Phenol ether
Catechol
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Vinylogous acid
Tertiary carboxylic acid amide
Oxazoline
Secondary carboxylic acid amide
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboxylic acid derivative
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	5.44	ChemAxon
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	4.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.7 m³·mol⁻¹	ChemAxon
Polarizability	66.4 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

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

162814424

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid (NP0225752)

MOL for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

3D MOL for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

3D SDF for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

3D-SDF for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

PDB for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

3D PDB for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

SMILES for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

INCHI for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

Structure for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)

3D Structure for NP0225752 (n-{4-[n-(3-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}propyl)-1-[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido]butyl}-2-hydroxy-3-methoxybenzenecarboximidic acid)