NP-MRD: Showing NP-Card for 4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol) (NP0013605)

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Record Information

Version

2.0

Created at

2021-01-05 22:55:12 UTC

Updated at

2021-07-15 17:14:56 UTC

NP-MRD ID

NP0013605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol)

Provided By

NPAtlas

Description

4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol) is found in Antrodia and Taiwanofungus camphoratus. 4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol) was first documented in 2014 (PMID: 25532837). Based on a literature review very few articles have been published on 4-[2-(4-hydroxy-2,3,5-trimethoxyphenyl)ethyl]-2,3,6-trimethoxyphenol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119373D          

 54 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119373D          

 54 55  0  0  0  0            999 V2000
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   -4.3136    1.9167    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9023    2.3018    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    0.1934   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.6282   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    0.0392   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.9168   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.2000   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.9386   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.3333   -3.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -2.4038   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -0.7094   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -2.0211   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.6341   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -2.4312   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203   -1.6574   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -0.7674    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27  3  1  0  0  0  0
 18  8  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  4 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O8/c1-23-13-9-11(17(25-3)19(27-5)15(13)21)7-8-12-10-14(24-2)16(22)20(28-6)18(12)26-4/h9-10,21-22H,7-8H2,1-6H3

> <INCHI_KEY>
ULIOCVSRDTXGQE-UHFFFAOYSA-N

> <FORMULA>
C20H26O8

> <MOLECULAR_WEIGHT>
394.42

> <EXACT_MASS>
394.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63435718507727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-hydroxy-2,3,5-trimethoxyphenyl)ethyl]-2,3,6-trimethoxyphenol

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.9564502706666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.040852145303528

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43859933291271

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136573142663882

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
103.13719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-hydroxy-2,3,5-trimethoxyphenyl)ethyl]-2,3,6-trimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.5144    2.9218    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    1.9167    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.9847    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    1.0221    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.0818    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.2461   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.7378    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.4767    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    0.2019    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    0.4921    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.1728    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    1.5505    3.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.1171    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.4292    0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.5449   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.9211   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -0.0835   -2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.8243   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.4844   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -0.8966   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.8723   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.8110   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.7185   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.9025    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -1.8902   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -1.6203   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    0.0192    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -0.0338    1.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    3.6146    3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    2.4271    3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    3.4955    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.8178    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.2625    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.2428   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -1.7929    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.6287    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.5059    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.6645    4.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    1.9261    4.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    2.3018    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    0.1934   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.6282   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    0.0392   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.9168   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.2000   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.9386   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.3333   -3.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -2.4038   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -0.7094   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -2.0211   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.6341   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -2.4312   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203   -1.6574   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -0.7674    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 18  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.514   2.922   2.789  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.314   1.917   2.225  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.726   0.985   1.373  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.383   1.022   1.069  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.797   0.082   0.212  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.338   0.246  -0.001  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.476  -0.738   0.750  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.912  -0.477   0.593  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.550   0.202   1.656  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.875   0.492   1.643  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.472   1.173   2.728  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.685   1.551   3.826  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.635   0.117   0.562  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.992   0.429   0.579  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.081  -0.545  -0.504  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.851  -0.921  -1.593  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.039  -0.084  -2.718  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.708  -0.824  -0.450  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.211  -1.484  -1.545  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.784  -0.897  -2.729  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.604  -0.872  -0.311  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.058  -1.811  -1.159  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.977  -1.718  -2.547  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.975  -0.903   0.007  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.769  -1.890  -0.544  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.416  -1.620  -1.769  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.559   0.019   0.849  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.914  -0.034   1.145  0.00  0.00           O+0
HETATM   29  H   UNK     0      -4.152   3.615   3.387  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.773   2.427   3.471  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.933   3.495   2.046  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.781   1.818   1.522  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.021   1.262   0.340  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.190   0.243  -1.086  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.248  -1.793   0.424  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.226  -0.629   1.841  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.972   0.506   2.513  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.167   0.665   4.227  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.356   1.926   4.620  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.902   2.302   3.559  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.609   0.193  -0.163  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.666  -0.628  -3.611  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.134   0.039  -2.874  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.603   0.917  -2.595  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.044   0.200  -2.664  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.714  -0.939  -2.947  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.325  -1.333  -3.599  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.171  -2.404  -2.947  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.714  -0.709  -2.910  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.889  -2.021  -3.096  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.107  -0.634  -2.191  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.170  -2.431  -2.493  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.520  -1.657  -1.637  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.470  -0.767   0.728  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   18                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   38   39   40                                             
CONECT   13   10   14   15                                                  
CONECT   14   13   41                                                       
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   42   43   44                                             
CONECT   18   15   19    8                                                  
CONECT   19   18   20                                                       
CONECT   20   19   45   46   47                                             
CONECT   21    5   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   48   49   50                                             
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   51   52   53                                             
CONECT   27   24   28    3                                                  
CONECT   28   27   54                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
   -3.5144    2.9218    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    1.9167    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.9847    1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    1.0221    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.0818    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.2461   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9123   -0.4767    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    0.2019    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    0.4921    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.1728    2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6348    0.1171    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.4292    0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8505   -0.9211   -1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7078   -0.8243   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.4844   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -0.8966   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.8723   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.8110   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.7185   -2.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.9025    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -1.8902   -0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159   -1.6203   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    0.0192    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -0.0338    1.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    3.6146    3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    2.4271    3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    3.4955    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.8178    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.2625    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    0.2428   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -1.7929    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -0.6287    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.5059    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.6645    4.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    1.9261    4.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    2.3018    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    0.1934   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.6282   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    0.0392   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.9168   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.2000   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.9386   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.3333   -3.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -2.4038   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -0.7094   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -2.0211   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.6341   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703   -2.4312   -2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203   -1.6574   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -0.7674    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 18  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₈

Average Mass

394.4200 Da

Monoisotopic Mass

394.16277 Da

IUPAC Name

4-[2-(4-hydroxy-2,3,5-trimethoxyphenyl)ethyl]-2,3,6-trimethoxyphenol

Traditional Name

4-[2-(4-hydroxy-2,3,5-trimethoxyphenyl)ethyl]-2,3,6-trimethoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(OC)=C(OC)C(CCC2=CC(OC)=C(O)C(OC)=C2OC)=C1

InChI Identifier

InChI=1S/C20H26O8/c1-23-13-9-11(17(25-3)19(27-5)15(13)21)7-8-12-10-14(24-2)16(22)20(28-6)18(12)26-4/h9-10,21-22H,7-8H2,1-6H3

InChI Key

ULIOCVSRDTXGQE-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Antrodia	NPAtlas	25532837
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.48	ALOGPS
logP	2.96	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.14 m³·mol⁻¹	ChemAxon
Polarizability	41.63 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

NPAtlas ID

NPA006352

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee TH, Chen CC, Chen JJ, Liao HF, Chang HS, Sung PJ, Tseng MH, Wang SY, Ko HH, Kuo YH: New and Cytotoxic Components from Antrodia camphorata. Molecules. 2014 Dec 19;19(12):21378-85. doi: 10.3390/molecules191221378. [PubMed:25532837 ]

Showing NP-Card for 4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol) (NP0013605)

MOL for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

3D MOL for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

3D SDF for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

3D-SDF for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

PDB for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

3D PDB for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

SMILES for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

INCHI for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

Structure for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))

3D Structure for NP0013605 (4,4'-(ethane-1,2-diyl)bis(2,3,6-trimethoxyphenol))