NP-MRD: Showing NP-Card for n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid (NP0237468)

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Record Information

Version

2.0

Created at

2022-09-06 20:36:52 UTC

Updated at

2022-09-06 20:36:52 UTC

NP-MRD ID

NP0237468

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid

Description

N-[3-(2-aminophenyl)-3-oxopropyl]-N'-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid is found in Monodonta labio. N-[3-(2-aminophenyl)-3-oxopropyl]-N'-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518272D          

 35 36  0  0  0  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    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  1  0  0  0  0
  6  7  1  0  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
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    4.3377    3.2363   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470    2.4429   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    1.6147    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    0.8814   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.7818   -0.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.2137   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -0.0598   -1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    2.0108   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    1.1402   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.0695   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    1.6309   -2.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    0.7400   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    0.1864   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2229   -0.7532   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1226   -0.4408   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    1.6561    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    1.5215    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9780    4.0318    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    3.9075   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    3.1487   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3000    0.7796    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    2.1527    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.2709    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4033    2.8029   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7945   -4.6595    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 32  2  0
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 33 34  2  0
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 34  3  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
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 35 67  1  0
M  END


  Mrv1533004161518272D          

 35 36  0  0  0  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237468

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC(=O)NCCCCNC(=O)CC(=O)NCCC(=O)C2=CC=CC=C2N)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N4O6/c1-35-22-14-17(8-9-21(22)31)15-23(32)27-11-4-5-12-28-24(33)16-25(34)29-13-10-20(30)18-6-2-3-7-19(18)26/h2-3,6-9,14,31H,4-5,10-13,15-16,26H2,1H3,(H,27,32)(H,28,33)(H,29,34)

> <INCHI_KEY>
LWUAWGAZJRITSG-UHFFFAOYSA-N

> <FORMULA>
C25H32N4O6

> <MOLECULAR_WEIGHT>
484.553

> <EXACT_MASS>
484.232184766

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.99537522454416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[3-(2-aminophenyl)-3-oxopropyl]-N-{4-[2-(4-hydroxy-3-methoxyphenyl)acetamido]butyl}propanediamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.764947211999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724200488604541

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93664104518409

> <JCHEM_PKA_STRONGEST_BASIC>
2.4337990556262388

> <JCHEM_POLAR_SURFACE_AREA>
159.85

> <JCHEM_REFRACTIVITY>
131.79670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[3-(2-aminophenyl)-3-oxopropyl]-N-{4-[2-(4-hydroxy-3-methoxyphenyl)acetamido]butyl}propanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      13.337 -18.480   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      20.005 -19.250   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      25.340 -19.250   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      29.341 -16.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      29.341 -21.560   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    3   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Value	Source
N-[3-(2-Aminophenyl)-3-oxopropyl]-n'-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidate	Generator

Chemical Formula

C₂₅H₃₂N₄O₆

Average Mass

484.5530 Da

Monoisotopic Mass

484.23218 Da

IUPAC Name

N'-[3-(2-aminophenyl)-3-oxopropyl]-N-{4-[2-(4-hydroxy-3-methoxyphenyl)acetamido]butyl}propanediamide

Traditional Name

N'-[3-(2-aminophenyl)-3-oxopropyl]-N-{4-[2-(4-hydroxy-3-methoxyphenyl)acetamido]butyl}propanediamide

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(=O)NCCCCNC(=O)CC(=O)NCCC(=O)C2=CC=CC=C2N)=CC=C1O

InChI Identifier

InChI=1S/C25H32N4O6/c1-35-22-14-17(8-9-21(22)31)15-23(32)27-11-4-5-12-28-24(33)16-25(34)29-13-10-20(30)18-6-2-3-7-19(18)26/h2-3,6-9,14,31H,4-5,10-13,15-16,26H2,1H3,(H,27,32)(H,28,33)(H,29,34)

InChI Key

LWUAWGAZJRITSG-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
Monodonta labio	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyphenol
Phenylacetamide
Anisole
Methoxybenzene
Aniline or substituted anilines
Aryl alkyl ketone
Benzoyl
Phenol ether
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Vinylogous amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organonitrogen 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	1.49	ALOGPS
logP	0.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.85 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	131.8 m³·mol⁻¹	ChemAxon
Polarizability	52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

10390615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid (NP0237468)

MOL for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

3D MOL for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

3D SDF for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

3D-SDF for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

PDB for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

3D PDB for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

SMILES for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

INCHI for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

Structure for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)

3D Structure for NP0237468 (n'-[3-(2-aminophenyl)-3-oxopropyl]-n-(4-{[1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]amino}butyl)propanediimidic acid)