NP-MRD: Showing NP-Card for (2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione (NP0280988)

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Record Information

Version

2.0

Created at

2022-09-09 07:04:41 UTC

Updated at

2022-09-09 07:04:42 UTC

NP-MRD ID

NP0280988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione

Description

CHEMBL3105546 belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. (2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione is found in Saururus chinensis. Based on a literature review very few articles have been published on CHEMBL3105546.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209042D          

 53 57  0  0  1  0            999 V2000
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   14.7838   -1.3646    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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 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 33 34  2  0
 34 35  1  0
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 36 41  1  0
 41 40  1  0
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 27 42  1  0
 42 43  1  0
 43 44  1  0
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 45 24  1  0
 38 33  1  0
 37 36  1  0
  1 54  1  0
  1 55  1  0
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  4 57  1  0
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  7 59  1  1
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  9 61  1  1
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 49 94  1  0
 49 95  1  0
 18 67  1  1
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 21 72  1  0
 21 73  1  0
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 26 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  1
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 35 84  1  0
 40 86  1  0
 40 87  1  0
 38 85  1  0
 44 88  1  0
 44 89  1  0
 44 90  1  0
 45 91  1  0
M  END


  Mrv1652309092209042D          

 53 57  0  0  1  0            999 V2000
   16.9272    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9272   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2128   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2128   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4983   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7838   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0693   -1.7771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0693   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3549   -1.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6404   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3549   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7825   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0681    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -0.1271    0.0000 O   0  0  0  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
   11.9259    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3549    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0693    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7838   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4983   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4983    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2128    1.1104    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 24 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280988

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H46O12/c1-22(38(42)26-11-15-32(35(17-26)48-7)52-24(3)40(44)28-9-13-30(46-5)34(19-28)47-6)23(2)39(43)27-12-16-33(36(18-27)49-8)53-25(4)41(45)29-10-14-31-37(20-29)51-21-50-31/h9-20,22-25,40-41,44-45H,21H2,1-8H3/t22-,23+,24-,25-,40+,41+/m1/s1

> <INCHI_KEY>
APNXRQITXDDCJC-AAKSZLAOSA-N

> <FORMULA>
C41H46O12

> <MOLECULAR_WEIGHT>
730.807

> <EXACT_MASS>
730.298926921

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.48091280119303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-1-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione

> <JCHEM_LOGP>
5.894599961000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.711988019803954

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.115983972664988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.485808698032998

> <JCHEM_POLAR_SURFACE_AREA>
148.44

> <JCHEM_REFRACTIVITY>
194.85409999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-1-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      31.598   1.303   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      31.598  -0.237   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.264  -1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.264  -2.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.930  -3.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.596  -2.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.263  -3.317   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.263  -4.857   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.929  -2.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.595  -3.317   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      24.929  -1.007   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.595  -0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.262  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.928  -0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.928   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.594   2.073   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.594   3.613   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.261   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.261  -0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.927   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.927   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.593   1.303   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.593  -0.237   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.260   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.262   2.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.595   1.303   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      24.929   2.073   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      26.263   1.303   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.596  -1.007   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.930  -0.237   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      28.930   1.303   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      30.264   2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   27   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   24                                                       
CONECT   46   15   47                                                       
CONECT   47   46   12   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    6   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₆O₁₂

Average Mass

730.8070 Da

Monoisotopic Mass

730.29893 Da

IUPAC Name

(2S,3R)-1-(4-{[(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H46O12/c1-22(38(42)26-11-15-32(35(17-26)48-7)52-24(3)40(44)28-9-13-30(46-5)34(19-28)47-6)23(2)39(43)27-12-16-33(36(18-27)49-8)53-25(4)41(45)29-10-14-31-37(20-29)51-21-50-31/h9-20,22-25,40-41,44-45H,21H2,1-8H3/t22-,23+,24-,25-,40+,41+/m1/s1

InChI Key

APNXRQITXDDCJC-AAKSZLAOSA-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 chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Alkyl-phenylketone
Butyrophenone
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Phenylketone
Phenylpropane
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Ether
Alcohol
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organic oxide
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	5.89	ChemAxon
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	194.85 m³·mol⁻¹	ChemAxon
Polarizability	76.48 Å³	ChemAxon
Number of Rings	5	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

31126538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76321153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione (NP0280988)

MOL for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

3D MOL for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

3D SDF for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

3D-SDF for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

PDB for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

3D PDB for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

SMILES for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

INCHI for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

Structure for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)

3D Structure for NP0280988 ((2s,3r)-1-(4-{[(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-4-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-2,3-dimethylbutane-1,4-dione)