NP-MRD: Showing NP-Card for 4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol (NP0309046)

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Record Information

Version

1.0

Created at

2022-09-11 03:19:53 UTC

Updated at

2022-09-11 03:19:54 UTC

NP-MRD ID

NP0309046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol

Description

4-[(1R,2R)-2-{4-[(2S,3S,4R,5R)-5-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. 4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol is found in Saururus cernuus. Based on a literature review very few articles have been published on 4-[(1R,2R)-2-{4-[(2S,3S,4R,5R)-5-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205192D          

 51 56  0  0  1  0            999 V2000
   13.5722   -6.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517   -6.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -5.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2601   -4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397   -4.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9547   -5.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -3.9762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2836   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890   -3.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2535   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0974   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 42 43  1  0
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 34 77  1  0
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 32 76  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
M  END


  Mrv1652309112205192D          

 51 56  0  0  1  0            999 V2000
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   12.7517   -6.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5957   -5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2601   -4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397   -4.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9547   -5.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -3.9762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2836   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890   -3.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2535   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4330   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5823   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2468   -0.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4398   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    1.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2788    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593    0.4204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4798    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7384   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589   -1.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8944   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7451   -4.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5655   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011   -4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7216   -5.0748    0.0000 O   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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 18 39  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  6  0  0  0
 14 44  1  0  0  0  0
 44 45  2  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@@H](O)[C@@H](C)OC1=CC=C(C=C1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)C1=CC=C(O[C@H](C)[C@H](O)C2=CC=C3OCOC3=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-32(35(19-28)46-7)50-24(4)38(43)26-9-13-30-36(17-26)48-20-47-30)51-39(21)27-10-14-31(34(18-27)45-6)49-23(3)37(42)25-8-12-29(41)33(16-25)44-5/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22+,23+,24+,37-,38-,39-,40+/m0/s1

> <INCHI_KEY>
WQSGIPAMJXWYGZ-FASXXZESSA-N

> <FORMULA>
C40H46O11

> <MOLECULAR_WEIGHT>
702.797

> <EXACT_MASS>
702.304012301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.20484967179277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,2R)-2-{4-[(2S,3S,4R,5R)-5-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol

> <JCHEM_LOGP>
6.381511146666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178186754187251

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908687463821106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4843091907491868

> <JCHEM_POLAR_SURFACE_AREA>
134.53000000000003

> <JCHEM_REFRACTIVITY>
188.11390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2R)-2-{4-[(2S,3S,4R,5R)-5-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      25.335 -12.126   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.803 -11.965   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.177 -10.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.645 -10.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.019  -8.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.487  -8.829   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.582 -10.075   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.861  -7.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.329  -7.261   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      19.766  -6.176   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.140  -4.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.608  -4.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.982  -3.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.887  -1.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.261  -0.549   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.754  -0.229   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.593   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.260   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.000   1.929   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.320   3.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.031   0.785   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.562   0.946   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.419  -2.117   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.045  -3.524   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.577  -3.685   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.203  -5.091   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.924  -7.744   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.456  -7.905   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.082  -9.312   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      25.614  -9.473   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   40                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   21   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   18                                                       
CONECT   40   17   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   15   43                                                  
CONECT   43   42                                                            
CONECT   44   14   45                                                       
CONECT   45   44   11   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48    5   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₁

Average Mass

702.7970 Da

Monoisotopic Mass

702.30401 Da

IUPAC Name

4-[(1R,2R)-2-{4-[(2S,3S,4R,5R)-5-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol

Traditional Name

4-[(1R,2R)-2-{4-[(2S,3S,4R,5R)-5-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@@H](O)[C@@H](C)OC1=CC=C(C=C1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)C1=CC=C(O[C@H](C)[C@H](O)C2=CC=C3OCOC3=C2)C(OC)=C1

InChI Identifier

InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-32(35(19-28)46-7)50-24(4)38(43)26-9-13-30-36(17-26)48-20-47-30)51-39(21)27-10-14-31(34(18-27)45-6)49-23(3)37(42)25-8-12-29(41)33(16-25)44-5/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22+,23+,24+,37-,38-,39-,40+/m0/s1

InChI Key

WQSGIPAMJXWYGZ-FASXXZESSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saururus cernuus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Methoxyphenol
Benzodioxole
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.38	ChemAxon
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	188.11 m³·mol⁻¹	ChemAxon
Polarizability	75.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162947077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol (NP0309046)

MOL for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

3D MOL for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

3D SDF for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

3D-SDF for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

PDB for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

3D PDB for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

SMILES for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

INCHI for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

Structure for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)

3D Structure for NP0309046 (4-[(1r,2r)-2-{4-[(2s,3s,4r,5r)-5-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}-1-hydroxypropyl]-2-methoxyphenol)