NP-MRD: Showing NP-Card for 3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+ (NP0025643)

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Record Information

Version

1.0

Created at

2021-06-19 17:43:04 UTC

Updated at

2021-06-29 23:50:43 UTC

NP-MRD ID

NP0025643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+

Provided By

JEOL Database JEOL Logo

Description

3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+ is found in Isodon excisus and Solanum nigrum. It was first documented in 2001 (Lee, C., et al.). Based on a literature review very few articles have been published on N-[(2R)-2-(4-Hydroxyphenyl)-2-methoxyethyl]-3-(3-methoxy-4-hydroxyphenyl)propenamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119433D          

 46 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306192119433D          

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 14 38  1  0  0  0  0
 25 46  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO5/c1-24-17-11-13(3-9-16(17)22)4-10-19(23)20-12-18(25-2)14-5-7-15(21)8-6-14/h3-11,18,21-22H,12H2,1-2H3,(H,20,23)/b10-4+/t18-/m0/s1

> <INCHI_KEY>
RPYOBVFUJCZQDA-MUFCHLESSA-N

> <FORMULA>
C19H21NO5

> <MOLECULAR_WEIGHT>
343.379

> <EXACT_MASS>
343.14197278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.124408232029765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]prop-2-enamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.5252824819999997

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.029378953798558

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33071228399432

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44946762399780604

> <JCHEM_POLAR_SURFACE_AREA>
88.02000000000001

> <JCHEM_REFRACTIVITY>
95.53010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.7884    6.4340    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    6.4745    1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    5.6076    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    4.6620   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    3.8299   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    2.8417   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.0054   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    1.0277   -2.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.9682   -3.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.1962   -2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -0.8540   -3.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.0908   -3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -2.6808   -1.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -3.4577   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -3.0825   -4.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -3.0725   -5.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -3.9629   -6.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -4.8626   -6.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -5.7145   -7.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.8866   -4.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.9949   -3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    3.9734   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    4.9129   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    5.7145    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    6.6295    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    7.1893    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    6.6862    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    5.4600    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    4.5633   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    2.7965   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    2.0089   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.2254   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -0.4345   -4.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.1179   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.7762   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.8896   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.8250   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -4.2735   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -2.3672   -5.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -3.9523   -7.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -6.2802   -6.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -5.5850   -4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -4.0162   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649    3.3484   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    5.0208   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    7.0849    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 12 15  1  0
  3 24  1  0
  8  9  2  0
  5  6  1  0
 15 16  2  0
 23 22  1  0
 16 17  1  0
  6  7  2  0
 17 18  2  0
 18 20  1  0
  7  8  1  0
 20 21  2  0
 21 15  1  0
 22  5  2  0
 18 19  1  0
  8 10  1  0
 12 13  1  0
 24 23  2  0
 13 14  1  0
 10 11  1  0
 24 25  1  0
  5  4  1  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 23 45  1  0
 22 44  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 16 39  1  0
 17 40  1  0
 20 42  1  0
 21 43  1  0
 19 41  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 25 46  1  0
  1 26  1  0
  1 27  1  0
  1 28  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       0.788   6.434   1.140  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.631   6.474   1.237  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.327   5.608   0.434  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.777   4.662  -0.433  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.612   3.830  -1.200  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.068   2.842  -2.139  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.064   2.005  -1.832  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.411   1.028  -2.841  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.040   0.968  -3.977  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.389   0.196  -2.361  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.962  -0.854  -3.193  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.043  -2.091  -3.292  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.955  -2.681  -1.979  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.227  -3.458  -1.817  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.615  -3.083  -4.291  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.160  -3.072  -5.619  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.688  -3.963  -6.555  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.674  -4.863  -6.172  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.160  -5.715  -7.119  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.147  -4.887  -4.864  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.620  -3.995  -3.927  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.003   3.973  -1.107  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.560   4.913  -0.240  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.720   5.715   0.521  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.289   6.630   1.364  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.191   7.189   1.822  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.123   6.686   0.129  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.177   5.460   1.456  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.298   4.563  -0.540  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.547   2.797  -3.116  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.409   2.009  -0.859  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.667   0.225  -1.390  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.159  -0.435  -4.187  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.922  -1.118  -2.735  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.040  -1.776  -3.607  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.216  -3.890  -0.813  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.115  -2.825  -1.911  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.266  -4.274  -2.545  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.393  -2.367  -5.934  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.331  -3.952  -7.581  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.834  -6.280  -6.708  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.918  -5.585  -4.556  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.991  -4.016  -2.904  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.665   3.348  -1.703  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.637   5.021  -0.159  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.536   7.085   1.787  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   24    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    6   22    4                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   31                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12   33   34                                             
CONECT   12   15   13   11   35                                             
CONECT   13   12   14                                                       
CONECT   14   13   36   37   38                                             
CONECT   15   12   16   21                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   40                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   41                                                       
CONECT   20   18   21   42                                                  
CONECT   21   20   15   43                                                  
CONECT   22   23    5   44                                                  
CONECT   23   22   24   45                                                  
CONECT   24    3   23   25                                                  
CONECT   25   24   46                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    0.7884    6.4340    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    6.4745    1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    5.6076    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    4.6620   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    3.8299   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    2.8417   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.0054   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    1.0277   -2.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.9682   -3.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.1962   -2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -0.8540   -3.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.0908   -3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -2.6808   -1.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -3.4577   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -3.0825   -4.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -3.0725   -5.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -3.9629   -6.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -4.8626   -6.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -5.7145   -7.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.8866   -4.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.9949   -3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    3.9734   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    4.9129   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    5.7145    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    6.6295    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    7.1893    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    6.6862    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    5.4600    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    4.5633   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    2.7965   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    2.0089   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.2254   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -0.4345   -4.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.1179   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.7762   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.8896   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.8250   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -4.2735   -2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -2.3672   -5.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -3.9523   -7.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -6.2802   -6.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -5.5850   -4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -4.0162   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649    3.3484   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    5.0208   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    7.0849    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 12 15  1  0
  3 24  1  0
  8  9  2  0
  5  6  1  0
 15 16  2  0
 23 22  1  0
 16 17  1  0
  6  7  2  0
 17 18  2  0
 18 20  1  0
  7  8  1  0
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 22  5  2  0
 18 19  1  0
  8 10  1  0
 12 13  1  0
 24 23  2  0
 13 14  1  0
 10 11  1  0
 24 25  1  0
  5  4  1  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 23 45  1  0
 22 44  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
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 11 33  1  0
 11 34  1  0
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 14 37  1  0
 14 38  1  0
 25 46  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₅

Average Mass

343.3790 Da

Monoisotopic Mass

343.14197 Da

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]prop-2-enamide

Traditional Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C19H21NO5/c1-24-17-11-13(3-9-16(17)22)4-10-19(23)20-12-18(25-2)14-5-7-15(21)8-6-14/h3-11,18,21-22H,12H2,1-2H3,(H,20,23)/b10-4+/t18-/m0/s1

InChI Key

RPYOBVFUJCZQDA-MUFCHLESSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Isodon excisus	JEOL database	Lee, C., et al, J. Nat. Prod. 64, 659 (2001)
Solanum nigrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Benzylether
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	2.08	ALOGPS
logP	2.53	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.53 m³·mol⁻¹	ChemAxon
Polarizability	37.12 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

9511786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11336841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, C., et al. (2001). Lee, C., et al, J. Nat. Prod. 64, 659 (2001). J. Nat. Prod..

Showing NP-Card for 3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+ (NP0025643)

MOL for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

3D MOL for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

3D SDF for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

3D-SDF for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

PDB for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

3D PDB for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

SMILES for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

INCHI for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

Structure for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)

3D Structure for NP0025643 (3-(4-hydroxy-3-methyloxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acr+)