NP-MRD: Showing NP-Card for (2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid (NP0292994)

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Record Information

Version

2.0

Created at

2022-09-10 00:47:00 UTC

Updated at

2022-09-10 00:47:00 UTC

NP-MRD ID

NP0292994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid

Description

3-Methoxytyramine-betaxanthin belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. (2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid is found in Phytolacca americana. Based on a literature review very few articles have been published on 3-Methoxytyramine-betaxanthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202472D          

 26 27  0  0  1  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  2  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
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 11 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    7.1198    0.6960   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -0.4411   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -0.7535    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    0.0754   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.2367   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    0.6457   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.6750    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    2.4708   -0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    2.0959   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.8175   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.3306   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -0.9804    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.3919    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -2.7008    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -3.4666    1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576   -3.0766    1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -0.4974    0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    0.9020    0.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9633    1.4587   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492    0.7248   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9692    2.7862   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    1.0886   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -1.4106    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -2.2476    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -1.9331    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609   -2.7784    1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    0.7006   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    0.7798   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    1.6262   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    0.9896   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    1.1658   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.0928   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    2.3037    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    1.2232    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    2.7473   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.1627    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -1.6257    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993   -2.3977    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0168   -0.8522    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    1.4814    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    3.5336   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.5851   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    2.1532   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -1.7185    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -3.1744    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -3.6294    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 22  1  0
 22 18  1  0
 18 17  1  0
 17 13  1  0
 13 12  2  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 12 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 22 42  1  0
 22 43  1  0
 18 40  1  1
 17 39  1  0
 12 37  1  0
 16 38  1  0
 21 41  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END


  Mrv1652309102202472D          

 26 27  0  0  1  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  2  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
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 11 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCN=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7?/t14-/m0/s1

> <INCHI_KEY>
SBHOSQZNRDXQAX-RSCAPTSMSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.366

> <EXACT_MASS>
360.132136372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50261953302309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <JCHEM_LOGP>
-2.0425648760374866

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.295155007036678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.590579113510913

> <JCHEM_PKA_STRONGEST_BASIC>
11.808104316352868

> <JCHEM_POLAR_SURFACE_AREA>
128.45000000000002

> <JCHEM_REFRACTIVITY>
95.5455

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.669 -12.320   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      12.003 -19.250   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   11                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀N₂O₆

Average Mass

360.3660 Da

Monoisotopic Mass

360.13214 Da

IUPAC Name

(2S,4E)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S,4E)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCN=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7?/t14-/m0/s1

InChI Key

SBHOSQZNRDXQAX-RSCAPTSMSA-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
Phytolacca americana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

L-alpha-amino acid
Methoxyphenol
Alpha-amino acid or derivatives
Alpha-amino acid
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Alkyl aryl ether
Hydropyridine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Amino acid
Shiff base
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Ether
Enamine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Aldimine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Amine
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	-2	ChemAxon
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	11.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.55 m³·mol⁻¹	ChemAxon
Polarizability	37.5 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

135871118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid (NP0292994)

MOL for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D MOL for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D SDF for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D-SDF for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

PDB for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D PDB for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

SMILES for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

INCHI for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

Structure for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)

3D Structure for NP0292994 ((2s,4e)-4-(2-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]imino}ethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid)