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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:17 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030828

Secondary Accession Numbers

HMDB30828

Metabolite Identification

Common Name

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

Description

2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-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. Based on a literature review very few articles have been published on 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol.

Structure

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

  Mrv0541 05061305322D          

 30 31  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
    0.0000   -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
   -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
    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
    0.7145   -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
    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
    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   -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
   -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
  8  1  2  0  0  0  0
  9  8  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  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
 26 18  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
M  END

HMDB0030828
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol
 60 61  0  0  0  0  0  0  0  0999 V2000
    6.9135    1.9778    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7690    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.1635    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.1198    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.8379   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.6034   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    1.5996   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.8458   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.5797    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8194   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.3810   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.7348   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.4180   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.0209   -2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.0533   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.7317   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    1.2317   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    1.9214   -1.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    2.1376   -3.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0429    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    1.5499    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297    0.7963    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.3644    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    0.1880    2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.5047    3.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.1266    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.5516    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -2.7607    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -3.7538    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.3214    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4523    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    2.5562    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.2487    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    0.8103   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -0.8123    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    1.7998   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    2.7590   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    3.3510   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    3.5136   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -1.5703   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.7259   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -3.0576    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -3.5223   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.4751   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.4473   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.9008   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    1.1780   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4773   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347    2.9344   -3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    0.2003    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240    1.4808    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8356    0.1211    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -0.7538    4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.4688    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.1003    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -0.6541    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -3.2934    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -4.0490    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -4.6577    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -2.0682    1.1144 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
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  4  1  0
 26 15  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
M  END

  Mrv0541 05061305322D          

 30 31  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
    0.0000   -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
   -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
    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
    0.7145   -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
    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
    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   -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
   -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
  8  1  2  0  0  0  0
  9  8  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  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
 26 18  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030828

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3

> <INCHI_KEY>
KKEKLEUWEJUCRA-UHFFFAOYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86806418431526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.6365021549999996

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.379635969440844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5075472269665733

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
114.11839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030828
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol
 60 61  0  0  0  0  0  0  0  0999 V2000
    6.9135    1.9778    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7690    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.1635    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.1198    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.8379   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.6034   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    1.5996   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.8458   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.5797    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8194   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.3810   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.7348   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.4180   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.0209   -2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.0533   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.7317   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    1.2317   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    1.9214   -1.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    2.1376   -3.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0429    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    1.5499    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297    0.7963    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.3644    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    0.1880    2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.5047    3.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.1266    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.5516    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -2.7607    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -3.7538    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.3214    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4523    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    2.5562    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.2487    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    0.8103   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -0.8123    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    1.7998   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    2.7590   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    3.3510   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    3.5136   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -1.5703   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.7259   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -3.0576    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -3.5223   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.4751   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.4473   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.9008   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    1.1780   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4773   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347    2.9344   -3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    0.2003    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240    1.4808    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8356    0.1211    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -0.7538    4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.4688    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.1003    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -0.6541    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -3.2934    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -4.0490    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -4.6577    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -2.0682    1.1144 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
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  4  1  0
 26 15  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  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       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       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -12.320   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       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+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 -16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   14                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    1    9                                                       
CONECT    9    8   15                                                       
CONECT   10   15   17                                                       
CONECT   11   15   18                                                       
CONECT   12   16   19                                                       
CONECT   13   16   20                                                       
CONECT   14    2   21   30                                                  
CONECT   15    9   10   11                                                  
CONECT   16   12   13   21                                                  
CONECT   17   10   23   25                                                  
CONECT   18   11   23   26                                                  
CONECT   19   12   22   27                                                  
CONECT   20   13   22   28                                                  
CONECT   21   14   16   24                                                  
CONECT   22   19   20   29                                                  
CONECT   23   17   18   30                                                  
CONECT   24   21                                                            
CONECT   25    3   17                                                       
CONECT   26    4   18                                                       
CONECT   27    5   19                                                       
CONECT   28    6   20                                                       
CONECT   29    7   22                                                       
CONECT   30   14   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0030828
HETATM    1  C1  UNL     1       6.913   1.978   1.797  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.362   0.769   1.734  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.037   0.164   0.421  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.578  -0.120   0.320  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.755   0.838  -0.182  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.402   0.603  -0.288  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.612   1.600  -0.800  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.121   2.846  -1.221  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.806  -0.580   0.095  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.451  -0.819  -0.009  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.171  -1.381  -1.136  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.774  -2.735  -0.855  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.091  -0.418  -1.764  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.680  -1.021  -2.904  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.232   0.053  -0.962  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.212   0.732  -1.657  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.343   1.232  -1.045  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.337   1.921  -1.760  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.227   2.138  -3.140  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.493   1.043   0.307  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.637   1.550   0.921  1.00  0.00           O  
HETATM   22  C17 UNL     1      -6.830   0.796   1.051  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.514   0.364   1.005  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.700   0.188   2.397  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.704  -0.505   3.117  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.394  -0.127   0.381  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.670  -1.552   0.609  1.00  0.00           C  
HETATM   28  O7  UNL     1       2.141  -2.761   1.012  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.995  -3.754   1.533  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.024  -1.321   0.716  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.165   2.452   2.739  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.142   2.556   0.905  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.162   0.249   2.660  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.390   0.810  -0.398  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.551  -0.812   0.295  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.162   1.800  -0.505  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.986   2.759  -1.883  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.310   3.351  -1.815  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.376   3.514  -0.350  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.661  -1.570  -1.877  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.884  -2.726  -0.955  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.456  -3.058   0.159  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.419  -3.522  -1.553  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.537   0.475  -2.118  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.589  -0.447  -3.701  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.124   0.901  -2.745  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.429   1.178  -3.647  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.222   2.477  -3.456  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.935   2.934  -3.429  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.909   0.200   0.096  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.724   1.481   1.025  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.836   0.121   1.906  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.016  -0.754   4.142  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.437  -1.469   2.631  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.770   0.100   3.217  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.643  -0.654   0.940  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.564  -3.293   2.380  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.768  -4.049   0.766  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.456  -4.658   1.833  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.713  -2.068   1.114  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4   34   35
CONECT    4    5    5   30
CONECT    5    6   36
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   37   38   39
CONECT    9   10   27
CONECT   10   11
CONECT   11   12   13   40
CONECT   12   41   42   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   16   26
CONECT   16   17   46
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   47   48   49
CONECT   20   21   23
CONECT   21   22
CONECT   22   50   51   52
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   53   54   55
CONECT   26   56
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   57   58   59
CONECT   30   60
END

HMDB0030828
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol
 60 61  0  0  0  0  0  0  0  0999 V2000
    6.9135    1.9778    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    0.7690    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.1635    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.1198    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.8379   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.6034   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    1.5996   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.8458   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.5797    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8194   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.3810   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.7348   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.4180   -1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.0209   -2.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.0533   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.7317   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    1.2317   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    1.9214   -1.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    2.1376   -3.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0429    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    1.5499    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8297    0.7963    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    0.3644    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    0.1880    2.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.5047    3.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.1266    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.5516    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -2.7607    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -3.7538    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -1.3214    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4523    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417    2.5562    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.2487    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    0.8103   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506   -0.8123    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    1.7998   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    2.7590   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    3.3510   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    3.5136   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -1.5703   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.7259   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -3.0576    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -3.5223   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.4751   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.4473   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.9008   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291    1.1780   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4773   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347    2.9344   -3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    0.2003    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240    1.4808    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8356    0.1211    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -0.7538    4.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.4688    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.1003    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -0.6541    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -3.2934    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -4.0490    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -4.6577    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -2.0682    1.1144 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
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  4  1  0
 26 15  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₇

Average Molecular Weight

418.4801

Monoisotopic Molecular Weight

418.199153314

IUPAC Name

2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol

Traditional Name

2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol

CAS Registry Number

41551-58-0

SMILES

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

InChI Identifier

InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030828)
Cell membrane (HMDB: HMDB0030828)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030828)

Source

Endogenous

Endogenous (HMDB: HMDB0030828)

Plant

Plant (HMDB: HMDB0030828)

Exogenous

Food

Food (HMDB: HMDB0030828)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030828)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	70 - 72 °C	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	0.0054 g/L	ALOGPS
logP	3.96	ALOGPS
logP	3.64	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.12 m³·mol⁻¹	ChemAxon
Polarizability	44.87 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]+	198.881	31661259
DarkChem	[M-H]-	194.089	31661259
DeepCCS	[M+H]+	197.561	30932474
DeepCCS	[M-H]-	195.204	30932474
DeepCCS	[M-2H]-	229.052	30932474
DeepCCS	[M+Na]+	204.281	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	201.8	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	207.0	32859911
AllCCS	[M+Na-2H]-	207.6	32859911
AllCCS	[M+HCOO]-	208.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1	4131.2	Standard polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1	2969.1	Standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1	3032.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol,1TMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C1	2816.2	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol,1TBDMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C1	3072.4	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-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-0910100000-21110e153717c92128a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (1 TMS) - 70eV, Positive	splash10-00vr-7590400000-6f61ed13e742ff469486	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol , positive-QTOF	splash10-0006-0900000000-386fdfcd22edd268657c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol , positive-QTOF	splash10-014l-0900000000-eaed8ec330711105ac71	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-014i-0221900000-02ee1eecd73761fdae65	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-01dj-1971200000-6e764638af7d6db55bd8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-004i-1920000000-c6d315d8440427efbd93	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-014i-0310900000-367fd85aee13fe64afc7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-00mo-0910100000-6823dbe5a06b45665eeb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004i-0910000000-47c94e841ec4dfcc5fe1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-0uxr-0121900000-adb55035efb95a12a3f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-004i-0192100000-2d4e1341edff24532a6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-014i-3922000000-ce98dc1843745a894d83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-014i-0001900000-d54c5f4683fb6a62d883	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-004i-0912100000-0dd261cd835f4e81fe7a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004i-2902100000-15487ce04a0bf8df71cd	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

FDB002784

KNApSAcK ID

C00054634

Chemspider ID

8652529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10477119

PDB ID

Not Available

ChEBI ID

175340

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-(3,4,5-trimethoxyphenyl)-1-propanol (HMDB0030828)

MOL for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

3D MOL for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

3D SDF for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

3D-SDF for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

PDB for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

3D PDB for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

SMILES for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

INCHI for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

Structure for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

3D Structure for HMDB0030828 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra