NP-MRD: Showing NP-Card for 2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid (NP0223464)

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Record Information

Version

2.0

Created at

2022-09-06 01:34:19 UTC

Updated at

2022-09-06 01:34:20 UTC

NP-MRD ID

NP0223464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203342D          

 40 42  0  0  0  0            999 V2000
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    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
    6.4302   -0.4125    0.0000 O   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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 32 40  1  0  0  0  0
M  END


  Mrv1652309062203342D          

 40 42  0  0  0  0            999 V2000
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    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
    6.4302   -0.4125    0.0000 O   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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 32 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CC(O)=C(O)C(O)=C1)C(O)=NC(CC1=CC(O)=C(O)C(O)=C1)C(O)=N\C=C/C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N3O11/c27-14(3-12-7-18(32)23(37)19(33)8-12)25(39)29-15(4-13-9-20(34)24(38)21(35)10-13)26(40)28-2-1-11-5-16(30)22(36)17(31)6-11/h1-2,5-10,14-15,30-38H,3-4,27H2,(H,28,40)(H,29,39)/b2-1-

> <INCHI_KEY>
CHQHKIAOILEQDW-UPHRSURJSA-N

> <FORMULA>
C26H27N3O11

> <MOLECULAR_WEIGHT>
557.512

> <EXACT_MASS>
557.164558701

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.52777599146884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3,4,5-trihydroxyphenyl)-N-[2-(3,4,5-trihydroxyphenyl)-1-{[(Z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-C-hydroxycarbonimidoyl}ethyl]propanimidic acid

> <JCHEM_LOGP>
0.12261786686577701

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.3045982236359044

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.565705397483727

> <JCHEM_PKA_STRONGEST_BASIC>
9.875846906185915

> <JCHEM_POLAR_SURFACE_AREA>
273.27

> <JCHEM_REFRACTIVITY>
142.0838

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(3,4,5-trihydroxyphenyl)-N-[2-(3,4,5-trihydroxyphenyl)-1-{[(Z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-C-hydroxycarbonimidoyl}ethyl]propanimidic 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  N   UNK     0      14.670  -5.390   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338  -2.310   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  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   16   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇N₃O₁₁

Average Mass

557.5120 Da

Monoisotopic Mass

557.16456 Da

IUPAC Name

2-amino-3-(3,4,5-trihydroxyphenyl)-N-[2-(3,4,5-trihydroxyphenyl)-1-{[(Z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-C-hydroxycarbonimidoyl}ethyl]propanimidic acid

Traditional Name

2-amino-3-(3,4,5-trihydroxyphenyl)-N-[2-(3,4,5-trihydroxyphenyl)-1-{[(Z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-C-hydroxycarbonimidoyl}ethyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC(O)=C(O)C(O)=C1)C(O)=NC(CC1=CC(O)=C(O)C(O)=C1)C(O)=N\C=C/C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C26H27N3O11/c27-14(3-12-7-18(32)23(37)19(33)8-12)25(39)29-15(4-13-9-20(34)24(38)21(35)10-13)26(40)28-2-1-11-5-16(30)22(36)17(31)6-11/h1-2,5-10,14-15,30-38H,3-4,27H2,(H,28,40)(H,29,39)/b2-1-

InChI Key

CHQHKIAOILEQDW-UPHRSURJSA-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

Classification

Not classified

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	0.12	ChemAxon
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	9.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	273.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.08 m³·mol⁻¹	ChemAxon
Polarizability	54.53 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid (NP0223464)

MOL for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

3D MOL for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

3D SDF for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

3D-SDF for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

PDB for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

3D PDB for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

SMILES for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

INCHI for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

Structure for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)

3D Structure for NP0223464 (2-amino-3-(3,4,5-trihydroxyphenyl)-n-[2-(3,4,5-trihydroxyphenyl)-1-{[(1z)-2-(3,4,5-trihydroxyphenyl)ethenyl]-c-hydroxycarbonimidoyl}ethyl]propanimidic acid)