NP-MRD: Showing NP-Card for (1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol (NP0229009)

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Record Information

Version

2.0

Created at

2022-09-06 08:53:36 UTC

Updated at

2022-09-06 08:53:37 UTC

NP-MRD ID

NP0229009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

Description

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-{4-[(2R,3S,4S,5R)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol 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. (1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol is found in Saururus chinensis. Based on a literature review very few articles have been published on (1R,2S)-1-(3,4-dimethoxyphenyl)-2-{4-[(2R,3S,4S,5R)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210532D          

 53 57  0  0  1  0            999 V2000
   -6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.7741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3631   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -7.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -8.4671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6618   -8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672   -9.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7877   -9.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -9.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250  -12.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045  -12.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810  -11.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659  -11.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0864  -11.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166  -10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -6.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5682   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0136   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.1759    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  6  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
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 28 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 19 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  1  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

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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    1.7229   -1.3271   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1112   -1.1758    0.9499 C   0  0  2  0  0  0  0  0  0  0  0  0
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 53103  1  0
 53104  1  0
 53105  1  0
 50102  1  0
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 49100  1  0
 49101  1  0
 46 98  1  0
M  END


  Mrv1652309062210532D          

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   -5.9672   -9.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7877   -9.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -9.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250  -12.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045  -12.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810  -11.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0864  -11.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166  -10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -6.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5682   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.1759    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
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  6  0  0  0
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 11 12  1  0  0  0  0
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 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
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 26 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 28 37  1  0  0  0  0
 22 38  1  0  0  0  0
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 38 41  2  0  0  0  0
 19 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  1  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>
NP0229009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)[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=C(OC)C(OC)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26+,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
ZGXXNVOBEIRACL-VWZSTZPMSA-N

> <FORMULA>
C42H52O11

> <MOLECULAR_WEIGHT>
732.867

> <EXACT_MASS>
732.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.99073692271489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-{4-[(2R,3S,4S,5R)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

> <JCHEM_LOGP>
6.588829203666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.730365395289798

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.128305403961836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4858086962036676

> <JCHEM_POLAR_SURFACE_AREA>
123.53000000000003

> <JCHEM_REFRACTIVITY>
199.75569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-{4-[(2R,3S,4S,5R)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.804   3.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.470   4.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.137   3.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.803   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.469   3.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.469   2.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.802   2.195   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.469  -0.885   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.469  -2.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.136  -3.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.136  -4.735   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.469  -5.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.469  -7.045   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.715  -7.950   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.239  -9.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.144 -10.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.518 -12.068   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.423 -13.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.955 -13.152   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.860 -14.398   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.234 -15.805   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.702 -15.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.139 -17.051   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.670 -16.890   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.512 -18.458   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.981 -18.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.354 -20.026   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.260 -21.272   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.633 -22.679   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.102 -22.840   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.791 -21.111   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.696 -22.357   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.228 -22.196   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.418 -19.704   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.581 -11.746   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.113 -11.585   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.739 -10.178   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.676 -10.500   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.699  -9.415   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.794 -10.661   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.223  -7.950   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.759  -7.474   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.803  -4.735   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.803  -3.195   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.137  -2.425   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.137  -0.885   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.803   1.425   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.137   2.195   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.470   1.425   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.804   2.195   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   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   28                                                       
CONECT   38   22   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   19                                                       
CONECT   42   18   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   16   45                                                  
CONECT   45   44                                                            
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

C₄₂H₅₂O₁₁

Average Mass

732.8670 Da

Monoisotopic Mass

732.35096 Da

IUPAC Name

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-{4-[(2R,3S,4S,5R)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

Traditional Name

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-{4-[(2R,3S,4S,5R)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)[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=C(OC)C(OC)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26+,39-,40-,41+,42+/m0/s1

InChI Key

ZGXXNVOBEIRACL-VWZSTZPMSA-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 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
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Dialkyl ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.59	ChemAxon
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.53 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	199.76 m³·mol⁻¹	ChemAxon
Polarizability	80.99 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

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

162853971

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol (NP0229009)

MOL for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D MOL for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D SDF for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D-SDF for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

PDB for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D PDB for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

SMILES for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

INCHI for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

Structure for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)

3D Structure for NP0229009 ((1r,2s)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s,4s,5r)-5-(4-{[(1r,2r)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy}propan-1-ol)