NP-MRD: Showing NP-Card for (2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid (NP0162643)

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Record Information

Version

2.0

Created at

2022-09-02 21:05:07 UTC

Updated at

2022-09-02 21:05:08 UTC

NP-MRD ID

NP0162643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid

Description

(2R)-3-(3,4-dihydroxyphenyl)-2-{[1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on (2R)-3-(3,4-dihydroxyphenyl)-2-{[1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223052D          

 26 27  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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 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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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 O   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
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  5 12  1  0  0  0  0
  3 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.6779   -1.6735    3.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -1.2979    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -0.9217    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -0.5486    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -0.4729    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -1.5584    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -1.4525   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -0.3058   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3260   -0.2028   -0.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    0.7957   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    1.9759   -1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    0.6840   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.9709    1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -0.4358    0.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3884   -0.7108    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -0.1470    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143    1.1113    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    1.6760    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    0.9524   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    1.5365   -1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.3268   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453   -1.0936   -2.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -0.8860   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.0114    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.5816    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    1.7859   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -1.2696    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -0.2784   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -2.5131    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -2.3214    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7120    0.6540   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    2.7649   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    1.5298   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -0.8917   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -1.8144    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -0.3156    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.6658    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    2.6692    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261    1.0575   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2831   -0.7856   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -1.8838   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.6267   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  1  0
 24 25  2  0
 24 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 13  1  0
 13  3  1  0
  3  2  1  0
  2  1  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 23 16  1  0
 12  5  1  0
 26 42  1  0
 14 34  1  6
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
  2 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
M  END


  Mrv1652309022223052D          

 26 27  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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 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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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 O   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
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  5 12  1  0  0  0  0
  3 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)O\C(C=O)=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c19-9-12(5-10-1-3-13(20)15(22)6-10)26-17(18(24)25)8-11-2-4-14(21)16(23)7-11/h1-7,9,17,20-23H,8H2,(H,24,25)/b12-5+/t17-/m1/s1

> <INCHI_KEY>
TVHVQJFBWRLYOD-UPKKBRNCSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55769588340861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.0604523473333334

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.712154872993853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1075028543742205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.954992644767927

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
91.9742

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2R)-3-(3,4-Dihydroxyphenyl)-2-{[1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoate	Generator

Chemical Formula

C₁₈H₁₆O₈

Average Mass

360.3180 Da

Monoisotopic Mass

360.08452 Da

IUPAC Name

(2R)-3-(3,4-dihydroxyphenyl)-2-{[(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid

Traditional Name

(2R)-3-(3,4-dihydroxyphenyl)-2-{[(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)O\C(C=O)=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H16O8/c19-9-12(5-10-1-3-13(20)15(22)6-10)26-17(18(24)25)8-11-2-4-14(21)16(23)7-11/h1-7,9,17,20-23H,8H2,(H,24,25)/b12-5+/t17-/m1/s1

InChI Key

TVHVQJFBWRLYOD-UPKKBRNCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Cinnamaldehyde
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated aldehyde
Enal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Aldehyde
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.49	ALOGPS
logP	2.06	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.97 m³·mol⁻¹	ChemAxon
Polarizability	33.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

15801059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid (NP0162643)

MOL for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

3D MOL for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

3D SDF for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

3D-SDF for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

PDB for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

3D PDB for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

SMILES for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

INCHI for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

Structure for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)

3D Structure for NP0162643 ((2r)-3-(3,4-dihydroxyphenyl)-2-{[(1e)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]oxy}propanoic acid)