NP-MRD: Showing NP-Card for 5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol (NP0141357)

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Record Information

Version

1.0

Created at

2022-09-01 19:25:33 UTC

Updated at

2022-09-01 19:25:33 UTC

NP-MRD ID

NP0141357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol

Description

2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanol belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanol has been detected, but not quantified in, herbs and spices. 5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol is found in Myristica fragrans. This could make 2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061311022D          

 29 30  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    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
    2.8579   -1.6500    0.0000 C   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
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 28 21  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    6.6110   -0.7800   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -0.7723    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.5747    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -0.4068    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.8513    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.0347   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    2.3219   -0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    3.4239   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -0.0551   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9887    1.6267   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8920    1.1818   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482    1.8798   -1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    0.1994   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.2965   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -2.4236   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7267   -1.4846    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4034    1.7728    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    0.7782    3.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5322    2.4216   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    2.5670   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5564    0.7500   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -4.4101   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -4.0876   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0431   -2.4802    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4 29  2  0
 29 26  1  0
 26 27  1  0
 27 28  1  0
 26  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
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 17 19  2  0
 19 20  1  0
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 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9  6  1  0
 25 15  1  0
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  5 35  1  0
  3 33  1  0
  3 34  1  0
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 21 47  1  0
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 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
M  END


  Mrv0541 05061311022D          

 29 30  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    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
    2.8579   -1.6500    0.0000 C   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 13  2  1  0  0  0  0
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 14 10  1  0  0  0  0
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 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
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 28 21  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(O)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3

> <INCHI_KEY>
FIUKDYRAJAEJPH-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.4535

> <EXACT_MASS>
404.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77913531382027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.490608099

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.537597837052225

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.820317056716622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5055772439029163

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
109.63609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    1    8                                                       
CONECT    8    7   14                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11   15   16                                                       
CONECT   12   15   19                                                       
CONECT   13    2   20   29                                                  
CONECT   14    8    9   10                                                  
CONECT   15   11   12   20                                                  
CONECT   16   11   21   23                                                  
CONECT   17    9   22   25                                                  
CONECT   18   10   22   26                                                  
CONECT   19   12   21   27                                                  
CONECT   20   13   15   24                                                  
CONECT   21   16   19   28                                                  
CONECT   22   17   18   29                                                  
CONECT   23   16                                                            
CONECT   24   20                                                            
CONECT   25    3   17                                                       
CONECT   26    4   18                                                       
CONECT   27    5   19                                                       
CONECT   28    6   21                                                       
CONECT   29   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4535 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol

Traditional Name

5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(O)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3

InChI Key

FIUKDYRAJAEJPH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Myristica fragrans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
M-dimethoxybenzene
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Aromatic alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	3.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	109.64 m³·mol⁻¹	ChemAxon
Polarizability	42.78 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

HMDB0039350

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018906

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

73834301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol (NP0141357)

MOL for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

3D MOL for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

3D SDF for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

3D-SDF for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

PDB for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

3D PDB for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

SMILES for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

INCHI for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

Structure for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)

3D Structure for NP0141357 (5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol)