NP-MRD: Showing NP-Card for (2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+ (NP0028593)

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Record Information

Version

2.0

Created at

2021-06-19 20:26:24 UTC

Updated at

2021-06-29 23:55:28 UTC

NP-MRD ID

NP0028593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+

Provided By

JEOL Database JEOL Logo

Description

(2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+ is found in maize bran. (2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+ was first documented in 2005 (Bunzel, M., et al.). Based on a literature review very few articles have been published on 3-(3-Methoxy-4-hydroxyphenylacetyl)-4-hydroxy-5-methoxy-trans-cinnamic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122263D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122263D          

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M  END
> <DATABASE_ID>
NP0028593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(=C1[H])C(=O)C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-25-16-9-12(3-5-14(16)20)8-15(21)13-7-11(4-6-18(22)23)10-17(26-2)19(13)24/h3-7,9-10,20,24H,8H2,1-2H3,(H,22,23)/b6-4+

> <INCHI_KEY>
DUMIVGACFOEVLP-GQCTYLIASA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.956694100002785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{4-hydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}prop-2-enoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.255600423666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.490110425916903

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4819808205049987

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330494708944733

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
95.0728

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{4-hydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6856   -1.1459   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -2.0058   -3.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -2.7262   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -2.6935   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -3.4841    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -3.4263    1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -2.0682    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.3869    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.4965    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.1230    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.4956    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    1.9246    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    2.8783    2.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    4.2801    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    4.7220    1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    5.0661    2.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.2814    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -1.6454    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -2.4999    3.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -1.9504    3.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.2441    2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -3.5732    3.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -4.3142   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.3519   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -3.5607   -2.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -3.6143   -3.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.3711   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.6464   -3.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -1.7157   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.0615   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -3.6334    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -4.2142    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.4541    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.1951    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.6762    2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    5.9674    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.2058    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -2.7562    3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -1.5676    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.1755    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -3.8539    3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -4.9331    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -4.9915   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.9984   -4.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 17 18  1  0
 21 22  1  0
 11 12  1  0
  9  7  1  0
 21  9  1  0
  7  8  2  0
 12 13  2  0
  7  6  1  0
  6  5  1  0
 13 14  1  0
  5 23  1  0
  9 10  2  0
 23 24  2  0
 14 15  2  0
 24 25  1  0
 18 21  2  0
 25  3  2  0
 14 16  1  0
  3  4  1  0
  4  5  2  0
 10 11  1  0
 25 26  1  0
 18 19  1  0
  3  2  1  0
 11 17  2  0
  2  1  1  0
 17 37  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
  6 31  1  0
  6 32  1  0
 23 42  1  0
 24 43  1  0
  4 30  1  0
 26 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.686  -1.146  -2.754  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.596  -2.006  -3.068  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.066  -2.726  -2.028  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.492  -2.693  -0.700  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.853  -3.484   0.275  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -3.426   1.714  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.088  -2.068   2.353  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.033  -1.387   2.758  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.719  -1.496   2.431  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.584  -0.123   2.178  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.672   0.496   2.219  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.850   1.925   1.924  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.027   2.878   2.272  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.258   4.280   1.942  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.241   4.722   1.379  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.747   5.066   2.357  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.807  -0.281   2.498  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.683  -1.645   2.771  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.712  -2.500   3.086  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.025  -1.950   3.086  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.415  -2.244   2.745  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.322  -3.573   3.066  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.787  -4.314  -0.101  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.357  -4.352  -1.426  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.997  -3.561  -2.371  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.553  -3.614  -3.665  0.00  0.00           O+0
HETATM   27  H   UNK     0      -3.385  -0.371  -2.041  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.992  -0.646  -3.678  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.544  -1.716  -2.383  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.320  -2.062  -0.389  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.389  -3.633   1.733  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.862  -4.214   2.326  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.474   0.454   1.932  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.771   2.195   1.409  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.948   2.676   2.805  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.467   5.967   2.094  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.777   0.206   2.514  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.724  -2.756   3.332  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.293  -1.568   2.096  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.127  -1.176   3.853  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.238  -3.854   3.270  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.283  -4.933   0.638  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.469  -4.992  -1.720  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.134  -2.998  -4.152  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   25    4    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    6   23    4                                                  
CONECT    6    7    5   31   32                                             
CONECT    7    9    8    6                                                  
CONECT    8    7                                                            
CONECT    9    7   21   10                                                  
CONECT   10    9   11   33                                                  
CONECT   11   12   10   17                                                  
CONECT   12   11   13   34                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   36                                                       
CONECT   17   18   11   37                                                  
CONECT   18   17   21   19                                                  
CONECT   19   20   18                                                       
CONECT   20   19   38   39   40                                             
CONECT   21   22    9   18                                                  
CONECT   22   21   41                                                       
CONECT   23    5   24   42                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24    3   26                                                  
CONECT   26   25   44                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

RDKit          3D

44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6856   -1.1459   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -2.0058   -3.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -2.7262   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -2.6935   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -3.4841    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -3.4263    1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -2.0682    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.3869    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.4965    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.1230    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.4956    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    1.9246    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    2.8783    2.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    4.2801    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    4.7220    1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    5.0661    2.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.2814    2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -1.6454    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -2.4999    3.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -1.9504    3.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.2441    2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -3.5732    3.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -4.3142   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.3519   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -3.5607   -2.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -3.6143   -3.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.3711   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.6464   -3.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -1.7157   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.0615   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -3.6334    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -4.2142    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.4541    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.1951    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.6762    2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    5.9674    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    0.2058    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -2.7562    3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -1.5676    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.1755    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -3.8539    3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -4.9331    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -4.9915   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.9984   -4.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 17 18  1  0
 21 22  1  0
 11 12  1  0
  9  7  1  0
 21  9  1  0
  7  8  2  0
 12 13  2  0
  7  6  1  0
  6  5  1  0
 13 14  1  0
  5 23  1  0
  9 10  2  0
 23 24  2  0
 14 15  2  0
 24 25  1  0
 18 21  2  0
 25  3  2  0
 14 16  1  0
  3  4  1  0
  4  5  2  0
 10 11  1  0
 25 26  1  0
 18 19  1  0
  3  2  1  0
 11 17  2  0
  2  1  1  0
 17 37  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
  6 31  1  0
  6 32  1  0
 23 42  1  0
 24 43  1  0
  4 30  1  0
 26 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-(3-Methoxy-4-hydroxyphenylacetyl)-4-hydroxy-5-methoxy-trans-cinnamate	Generator

Chemical Formula

C₁₉H₁₈O₇

Average Mass

358.3460 Da

Monoisotopic Mass

358.10525 Da

IUPAC Name

(2E)-3-{4-hydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}prop-2-enoic acid

Traditional Name

(2E)-3-{4-hydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(=C1[H])C(=O)C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C19H18O7/c1-25-16-9-12(3-5-14(16)20)8-15(21)13-7-11(4-6-18(22)23)10-17(26-2)19(13)24/h3-7,9-10,20,24H,8H2,1-2H3,(H,22,23)/b6-4+

InChI Key

DUMIVGACFOEVLP-GQCTYLIASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 360 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 360 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
maize bran	JEOL database	Bunzel, M., et al, Tetrahedron Letts. 46, 5845 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alkyl-phenylketone
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
Methoxyphenol
Phenylketone
Aryl alkyl ketone
Aryl ketone
Styrene
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	3.2	ALOGPS
logP	3.26	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.07 m³·mol⁻¹	ChemAxon
Polarizability	35.96 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

28282909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101744788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bunzel, M., et al. (2005). Bunzel, M., et al, Tetrahedron Letts. 46, 5845 (2005). Tetrahedron Lett.

Showing NP-Card for (2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+ (NP0028593)

MOL for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

3D MOL for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

3D SDF for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

3D-SDF for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

PDB for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

3D PDB for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

SMILES for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

INCHI for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

Structure for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)

3D Structure for NP0028593 ((2E)-3-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)acetyl]-5-methoxyphenyl}a+)