Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:46:23 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039349

Secondary Accession Numbers

HMDB39349

Metabolite Identification

Common Name

2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol

Description

2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-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-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol has been detected, but not quantified in, herbs and spices. This could make 2-(4-allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061311022D          

 29 30  0  0  0  0            999 V2000
    2.1434   -0.4125    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
    1.4289   -9.0750    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
    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
    2.1434   -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
    0.0000   -6.6000    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
    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
    2.8579   -6.6000    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
    0.7145   -8.6625    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
    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
    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
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26  4  1  0  0  0  0
 26 17  1  0  0  0  0
 27  5  1  0  0  0  0
 27 18  1  0  0  0  0
 28  6  1  0  0  0  0
 28 19  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0039349
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.2458    2.3230   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    1.2467    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    1.3459    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    0.7624    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    1.5731   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.0716   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    1.8932   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    3.2466   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.2661   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.8239   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.9370   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -2.3488   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.0985   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.5036   -2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -0.1566   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.1929   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.2485   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -2.3016   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -3.3303   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -0.2166    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.2451    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    0.8451    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    1.8737    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    2.9235    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.8386    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.0700    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -2.4082    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -3.2366    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.5655    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    2.2662   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    3.2881    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    0.2493   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.8337    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    2.4297    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.6170   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    3.6985   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    3.3379   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    3.8060   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.5009    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -2.4135    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -2.7685   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -3.0317    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.9841   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    0.2706   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.9970   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513   -4.1924   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -2.9905   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -3.7293   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366   -0.9686    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    3.4525    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    2.5346    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    3.6400    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    1.6552    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -3.1651    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -4.2694    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.8190    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -1.2108    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END


  Mrv0541 05061311022D          

 29 30  0  0  0  0            999 V2000
    2.1434   -0.4125    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
    1.4289   -9.0750    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
    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
    2.1434   -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
    0.0000   -6.6000    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
    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
    2.8579   -6.6000    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
    0.7145   -8.6625    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
    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
    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
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26  4  1  0  0  0  0
 26 17  1  0  0  0  0
 27  5  1  0  0  0  0
 27 18  1  0  0  0  0
 28  6  1  0  0  0  0
 28 19  1  0  0  0  0
 29 13  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039349

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC

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

> <INCHI_KEY>
JJVOBQHHQSQIMW-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.4535

> <EXACT_MASS>
404.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.81022801626462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.490608099

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.50378183647307

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.301029935358166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.506069196323458

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
109.63609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039349
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.2458    2.3230   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    1.2467    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    1.3459    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    0.7624    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    1.5731   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.0716   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    1.8932   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    3.2466   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.2661   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.8239   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.9370   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -2.3488   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.0985   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.5036   -2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -0.1566   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.1929   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.2485   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -2.3016   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -3.3303   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -0.2166    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.2451    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    0.8451    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    1.8737    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    2.9235    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.8386    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.0700    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -2.4082    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -3.2366    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.5655    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    2.2662   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    3.2881    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    0.2493   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.8337    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    2.4297    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.6170   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    3.6985   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    3.3379   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    3.8060   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.5009    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -2.4135    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -2.7685   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -3.0317    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.9841   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    0.2706   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.9970   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513   -4.1924   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -2.9905   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -3.7293   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366   -0.9686    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    3.4525    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    2.5346    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    3.6400    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    1.6552    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -3.1651    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -4.2694    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.8190    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -1.2108    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END

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       4.001  -0.770   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       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -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       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   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       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -7.700   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   18                                                       
CONECT   10   14   19                                                       
CONECT   11   15   16                                                       
CONECT   12   15   17                                                       
CONECT   13    2   20   29                                                  
CONECT   14    8    9   10                                                  
CONECT   15   11   12   20                                                  
CONECT   16   11   21   25                                                  
CONECT   17   12   21   26                                                  
CONECT   18    9   22   27                                                  
CONECT   19   10   22   28                                                  
CONECT   20   13   15   23                                                  
CONECT   21   16   17   24                                                  
CONECT   22   18   19   29                                                  
CONECT   23   20                                                            
CONECT   24   21                                                            
CONECT   25    3   16                                                       
CONECT   26    4   17                                                       
CONECT   27    5   18                                                       
CONECT   28    6   19                                                       
CONECT   29   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0039349
HETATM    1  C1  UNL     1       7.246   2.323  -0.369  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.610   1.247   0.115  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.527   1.346   1.112  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.277   0.762   0.555  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.403   1.573  -0.137  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.214   1.072  -0.679  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.342   1.893  -1.374  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.669   3.247  -1.528  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.887  -0.266  -0.530  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.741  -0.824  -1.034  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.501  -0.937  -0.412  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.985  -2.349  -0.284  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.505  -0.099  -1.131  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.633  -0.504  -2.453  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.877  -0.157  -0.530  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.755  -1.193  -0.780  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.032  -1.248  -0.214  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.897  -2.302  -0.479  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.462  -3.330  -1.342  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.401  -0.217   0.619  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.660  -0.245   1.193  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.571   0.845   0.907  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.990   1.874   1.761  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.072   2.924   2.000  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.327   0.839   0.317  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.764  -1.070   0.163  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.449  -2.408   0.320  1.00  0.00           O  
HETATM   28  C21 UNL     1       3.337  -3.237   1.025  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.941  -0.566   0.698  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.028   2.266  -1.088  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.919   3.288   0.014  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.886   0.249  -0.225  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.742   0.834   2.063  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.369   2.430   1.384  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.629   2.617  -0.271  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.693   3.698  -0.505  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.660   3.338  -2.043  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.953   3.806  -2.140  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.411  -0.501   0.629  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.911  -2.414   0.319  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.221  -2.769  -1.285  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.206  -3.032   0.130  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.233   0.984  -1.140  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.944   0.271  -2.980  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.474  -1.997  -1.432  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.151  -4.192  -1.357  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.364  -2.990  -2.393  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.473  -3.729  -1.034  1.00  0.00           H  
HETATM   49  H20 UNL     1      -7.337  -0.969   1.050  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.846   3.452   1.049  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.142   2.535   2.482  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.600   3.640   2.686  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.652   1.655   0.521  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.321  -3.165   0.513  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.002  -4.269   1.121  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.393  -2.819   2.070  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.630  -1.211   1.246  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5    5   29
CONECT    5    6   35
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   36   37   38
CONECT    9   10   26
CONECT   10   11
CONECT   11   12   13   39
CONECT   12   40   41   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   16   25
CONECT   16   17   45
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   46   47   48
CONECT   20   21   22
CONECT   21   49
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   50   51   52
CONECT   25   53
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   54   55   56
CONECT   29   57
END

HMDB0039349
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.2458    2.3230   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    1.2467    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    1.3459    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    0.7624    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    1.5731   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.0716   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    1.8932   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    3.2466   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.2661   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.8239   -1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.9370   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -2.3488   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.0985   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.5036   -2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -0.1566   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.1929   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.2485   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -2.3016   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -3.3303   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -0.2166    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.2451    1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    0.8451    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    1.8737    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    2.9235    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.8386    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.0700    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -2.4082    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -3.2366    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.5655    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0284    2.2662   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    3.2881    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    0.2493   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.8337    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    2.4297    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.6170   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    3.6985   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    3.3379   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    3.8060   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.5009    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -2.4135    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -2.7685   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -3.0317    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.9841   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    0.2706   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.9970   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513   -4.1924   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -2.9905   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -3.7293   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366   -0.9686    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    3.4525    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    2.5346    2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    3.6400    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    1.6552    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -3.1651    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -4.2694    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.8190    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -1.2108    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29  4  1  0
 25 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Molecular Weight

404.4535

Monoisotopic Molecular Weight

404.18350325

IUPAC Name

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

Traditional Name

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

CAS Registry Number

108907-57-9

SMILES

COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC

InChI Identifier

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

InChI Key

JJVOBQHHQSQIMW-UHFFFAOYSA-N

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
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039349)

Cellular substructure

Membrane (HMDB: HMDB0039349)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039349)

Source

Exogenous

Food

Food (HMDB: HMDB0039349)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039349)

Not Available

Nutrient (HMDB: HMDB0039349)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.19	ALOGPS
logP	3.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.3	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	42.81 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.527	31661259
DarkChem	[M-H]-	194.651	31661259
DeepCCS	[M+H]+	189.807	30932474
DeepCCS	[M-H]-	187.449	30932474
DeepCCS	[M-2H]-	221.681	30932474
DeepCCS	[M+Na]+	196.909	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	202.4	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	201.9	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	203.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol	COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC	4426.5	Standard polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol	COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC	3017.1	Standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol	COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC	3006.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol,1TMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)C(OC)=C1	2881.5	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol,1TMS,isomer #2	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1	2850.6	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol,2TMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C)C(OC)=C2)C(OC)=C1	2803.2	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol,1TBDMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC)=C1	3131.4	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol,1TBDMS,isomer #2	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1	3100.4	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol,2TBDMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC)=C1	3267.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-0901000000-ac21edc82a84e91252b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol GC-MS (2 TMS) - 70eV, Positive	splash10-00ai-6449160000-bc73f6f63a51d05d4ec0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-0a4i-0223900000-dbd815ff27c9f7b00016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-0c01-1952100000-d7a710dafc5f5212eb22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-004i-1910000000-e3ca30efeb8943a2d750	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-0udi-0310900000-f282875cc8d26e60fac1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-0f96-0911000000-ba883d5d0544ba24aa3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-01t9-0920000000-0e29a479c4aec802ac91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-0udi-0001900000-6a93330f3b7cf818b225	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-056r-0609000000-f897e1900f25624cd1b3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004i-5931100000-5bee71a1b1f94151b70c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-0a4i-0251900000-a1d25e666fef52416282	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-0a59-0952100000-aa94a1862082e19015a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-0pb9-1921000000-9e9e3c46334055d3993c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018905

KNApSAcK ID

C00054632

Chemspider ID

22370016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24066897

PDB ID

Not Available

ChEBI ID

175233

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol (HMDB0039349)

MOL for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

3D MOL for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

3D SDF for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

3D-SDF for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

PDB for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

3D PDB for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

SMILES for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

INCHI for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

Structure for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

3D Structure for HMDB0039349 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra