NP-MRD: Showing NP-Card for 6-paradol (NP0036906)

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Record Information

Version

1.0

Created at

2021-06-20 19:57:29 UTC

Updated at

2021-08-20 00:00:33 UTC

NP-MRD ID

NP0036906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-paradol

Provided By

JEOL Database JEOL Logo

Description

1-(4-Hydroxy-3-methoxyphenyl)-3-decanone, also known as (6)-paradol or heptyl 4-hydroxy-3-methoxyphenethyl ketone, belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively. 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone is a herbal and spicy tasting compound. 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, gingers (Zingiber officinale), and herbs and spices. This could make 1-(4-hydroxy-3-methoxyphenyl)-3-decanone a potential biomarker for the consumption of these foods. 6-paradol is found in Aframomum melegueta. It was first documented in 2012 (Groblacher, B., et al.). Based on a literature review very few articles have been published on 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121573D          

 46 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121573D          

 46 46  0  0  0  0            999 V2000
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  4 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3

> <INCHI_KEY>
CZNLTCTYLMYLHL-UHFFFAOYSA-N

> <FORMULA>
C17H26O3

> <MOLECULAR_WEIGHT>
278.3865

> <EXACT_MASS>
278.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.249998919211826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.847330877666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945876306662475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890618725191209

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
81.59369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paradol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.5475   -0.6338   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -1.5419    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -2.0796    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.0000   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -3.6413   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -4.6856   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -4.1332   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -3.1923   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -3.2163   -1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.2940   -3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.9507   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.0557   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.7423   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    1.5538   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    1.5601   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.3643   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.7688   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.8723    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.0519    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.0375   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.2228   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.2037   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -1.1757   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287   -0.9773    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -2.3771    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -1.2429    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -2.6329    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -3.7853   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -2.4226   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.8616    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -4.1406    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -5.4661   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -5.1761   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -3.6171   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -4.9636   -3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -2.8342   -4.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.1394   -4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.4360   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -1.0891   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.7405   -4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    2.1772   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    2.2184    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -1.0101    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.2365    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.3160    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.6691   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 15 14  1  0
  7  6  1  0
 12 20  2  0
  6  5  1  0
 20 17  1  0
  5  4  1  0
 17 15  2  0
  4  3  1  0
 12 11  1  0
  3  2  1  0
 14 13  2  0
 17 18  1  0
 11 10  1  0
 15 16  1  0
 18 19  1  0
 10  8  1  0
  8  9  2  0
 13 12  1  0
  2  1  1  0
 14 41  1  0
 13 40  1  0
 20 46  1  0
 11 38  1  0
 11 39  1  0
 10 36  1  0
 10 37  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
  2 24  1  0
  2 25  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.547  -0.634  -0.714  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.425  -1.542   0.500  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.010  -2.080   0.726  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.526  -3.000  -0.398  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.820  -3.641  -0.049  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.283  -4.686  -1.073  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.566  -4.133  -2.469  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.759  -3.192  -2.518  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.645  -3.216  -1.662  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.858  -2.294  -3.739  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.511  -0.951  -3.424  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.616  -0.056  -2.597  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.644   0.742  -3.218  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.807   1.554  -2.454  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.943   1.560  -1.073  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.107   2.364  -0.345  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.896   0.769  -0.424  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.903   0.872   0.943  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.838   0.052   1.636  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.734  -0.038  -1.195  0.00  0.00           C+0
HETATM   21  H   UNK     0      -3.560  -0.223  -0.774  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.848   0.204  -0.648  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.355  -1.176  -1.644  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.729  -0.977   1.389  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.128  -2.377   0.401  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.312  -1.243   0.846  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.005  -2.633   1.673  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.270  -3.785  -0.575  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.429  -2.423  -1.322  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.580  -2.862   0.067  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.736  -4.141   0.925  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.516  -5.466  -1.154  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.184  -5.176  -0.684  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.684  -3.617  -2.859  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.788  -4.964  -3.149  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.451  -2.834  -4.485  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.858  -2.139  -4.158  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.747  -0.436  -4.364  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.472  -1.089  -2.913  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.536   0.741  -4.300  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.056   2.177  -2.930  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.371   2.218   0.585  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.641  -1.010   1.457  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.713   0.237   2.707  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.867   0.316   1.371  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.488  -0.669  -0.733  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1   24   25                                             
CONECT    3    4    2   26   27                                             
CONECT    4    5    3   28   29                                             
CONECT    5    6    4   30   31                                             
CONECT    6    7    5   32   33                                             
CONECT    7    8    6   34   35                                             
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   36   37                                             
CONECT   11   12   10   38   39                                             
CONECT   12   20   11   13                                                  
CONECT   13   14   12   40                                                  
CONECT   14   15   13   41                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   42                                                       
CONECT   17   20   15   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   43   44   45                                             
CONECT   20   12   17   46                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

RDKit          3D

46 46  0  0  0  0  0  0  0  0999 V2000
   -2.5475   -0.6338   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -1.5419    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -2.0796    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.0000   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -3.6413   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -4.6856   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -4.1332   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -3.1923   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -3.2163   -1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.2940   -3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.9507   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -0.0557   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.7423   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    1.5538   -2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    1.5601   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.3643   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0053   -2.6329    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -3.7853   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7358   -4.1406    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -5.4661   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -5.1761   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -3.6171   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -4.9636   -3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -2.8342   -4.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.1394   -4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.4360   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -1.0891   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.7405   -4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    2.1772   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    2.2184    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -1.0101    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.2365    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.3160    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.6691   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 15 14  1  0
  7  6  1  0
 12 20  2  0
  6  5  1  0
 20 17  1  0
  5  4  1  0
 17 15  2  0
  4  3  1  0
 12 11  1  0
  3  2  1  0
 14 13  2  0
 17 18  1  0
 11 10  1  0
 15 16  1  0
 18 19  1  0
 10  8  1  0
  8  9  2  0
 13 12  1  0
  2  1  1  0
 14 41  1  0
 13 40  1  0
 20 46  1  0
 11 38  1  0
 11 39  1  0
 10 36  1  0
 10 37  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
  2 24  1  0
  2 25  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

View in JSmol

Synonyms

Value	Source
(6)-Paradol	HMDB
6-Paradol	HMDB
1-(4'-Hydroxy-3'-methoxyphenyl)-3-decanone	HMDB
Heptyl 4-hydroxy-3-methoxyphenethyl ketone	HMDB
[6]-Gingerone	HMDB
[6]-Paradol	HMDB

Chemical Formula

C₁₇H₂₆O₃

Average Mass

278.3865 Da

Monoisotopic Mass

278.18819 Da

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)decan-3-one

Traditional Name

paradol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3

InChI Key

CZNLTCTYLMYLHL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Aframomum melegueta	JEOL database	Groblacher, B., et al, J. Nat. Prod. 75, 1393 (2012)
Amomum melegueta	KNApSAcK Database	22123792
Zingiber officinale	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Methoxyphenols

Direct Parent

Paradols

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	31.00 to 33.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	406.00 to 408.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.225 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	4.89	ALOGPS
logP	4.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.59 m³·mol⁻¹	ChemAxon
Polarizability	33.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon