NP-MRD: Showing NP-Card for 4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid (NP0253663)

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Record Information

Version

2.0

Created at

2022-09-07 17:36:09 UTC

Updated at

2022-09-07 17:36:09 UTC

NP-MRD ID

NP0253663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid

Description

4-{[(4-{4-[3-Cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. 4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid is found in Xanthomonas albilineans. Based on a literature review very few articles have been published on 4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219362D          

 62 66  0  0  0  0            999 V2000
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0039   -3.7125    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
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  8 53  1  0  0  0  0
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  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   13.5418    0.8341   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9636    0.2417   -0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0362   -1.1463   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0005   -1.9131   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2293   -0.6625   -2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6518    0.6085   -2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0253663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(=CC=C1NC(=O)C1=CC=C(NC(=O)C(CC#N)NC(=O)C2=CC=C(NC(=O)C(C)=CC3=CC=C(O)C=C3)C=C2)C=C1)C(O)=NC1=C(OC)C(O)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)

> <INCHI_KEY>
NZSWNNDHPOTJNH-UHFFFAOYSA-N

> <FORMULA>
C44H38N6O12

> <MOLECULAR_WEIGHT>
842.818

> <EXACT_MASS>
842.254770688

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
87.55924460797323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid

> <JCHEM_LOGP>
6.580212105333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.192094387812093

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.552061779573797

> <JCHEM_PKA_STRONGEST_BASIC>
-5.37688979150288

> <JCHEM_POLAR_SURFACE_AREA>
289.22999999999996

> <JCHEM_REFRACTIVITY>
231.48729999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -25.340  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.006  -7.700   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -22.673  -6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -21.339  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -16.004  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -29.341  -9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -28.007  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   53                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   49                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46   32   47                                                       
CONECT   47   46   29                                                       
CONECT   48   18   49                                                       
CONECT   49   48   15                                                       
CONECT   50   11   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50    8   54                                                  
CONECT   54   53                                                            
CONECT   55    4   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoate	Generator

Chemical Formula

C₄₄H₃₈N₆O₁₂

Average Mass

842.8180 Da

Monoisotopic Mass

842.25477 Da

IUPAC Name

4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid

Traditional Name

4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(=CC=C1NC(=O)C1=CC=C(NC(=O)C(CC#N)NC(=O)C2=CC=C(NC(=O)C(C)=CC3=CC=C(O)C=C3)C=C2)C=C1)C(O)=NC1=C(OC)C(O)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)

InChI Key

NZSWNNDHPOTJNH-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
Xanthomonas albilineans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Acylaminobenzoic acid or derivatives
Hydroxycinnamic acid or derivatives
Alpha-amino acid amide
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid amide
M-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Benzoic acid or derivatives
Benzamide
Methoxyaniline
N-arylamide
Benzoyl
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty amide
Fatty acyl
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Ether
Nitrile
Carbonitrile
Organic 1,3-dipolar compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Cyanide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.58	ChemAxon
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	289.23 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	231.49 m³·mol⁻¹	ChemAxon
Polarizability	87.56 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

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

123359863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid (NP0253663)

MOL for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

3D MOL for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

3D SDF for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

3D-SDF for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

PDB for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

3D PDB for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

SMILES for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

INCHI for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

Structure for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)

3D Structure for NP0253663 (4-{[(4-{4-[3-cyano-2-({4-[3-(4-hydroxyphenyl)-2-methylprop-2-enamido]phenyl}formamido)propanamido]benzamido}-2-hydroxy-3-methoxyphenyl)(hydroxy)methylidene]amino}-2-hydroxy-3-methoxybenzoic acid)