NP-MRD: Showing NP-Card for 2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate (NP0229619)

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Record Information

Version

2.0

Created at

2022-09-06 09:45:47 UTC

Updated at

2022-09-06 09:45:47 UTC

NP-MRD ID

NP0229619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

Description

2-{4-[3,4-Dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate 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. 2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate is found in Bonamia spectabilis. Based on a literature review very few articles have been published on 2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211452D          

 49 52  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 17 61  1  0
 17 62  1  0
 17 63  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 10 56  1  0
 38 82  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
  8 55  1  6
  6 54  1  1
 41 87  1  6
 42 88  1  0
 42 89  1  0
 42 90  1  0
 39 83  1  1
 40 84  1  0
 40 85  1  0
 40 86  1  0
  4 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 43 91  1  0
M  END


  Mrv1652309062211452D          

 49 52  0  0  0  0            999 V2000
   -4.7425  -10.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -9.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -6.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -5.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -5.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -7.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -6.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -6.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -4.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -3.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -5.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -4.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755   -5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -6.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   -7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -6.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -7.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -8.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -8.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -8.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675  -10.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550  -10.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675  -11.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925  -10.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050  -10.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300  -10.7515    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  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  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 23 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(OC(C)=O)C(C)OC1=C(OC)C=C(C=C1OC)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O12/c1-19-20(2)33(49-32(19)23-13-26(39-5)35(45-11)27(14-23)40-6)24-15-30(43-9)37(31(16-24)44-10)47-21(3)34(48-22(4)38)25-17-28(41-7)36(46-12)29(18-25)42-8/h13-21,32-34H,1-12H3

> <INCHI_KEY>
YBRUQLUYJQSDFT-UHFFFAOYSA-N

> <FORMULA>
C37H48O12

> <MOLECULAR_WEIGHT>
684.779

> <EXACT_MASS>
684.314576986

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.28506796006677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

> <JCHEM_LOGP>
5.361570148333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.842850055118569

> <JCHEM_POLAR_SURFACE_AREA>
118.60000000000004

> <JCHEM_REFRACTIVITY>
180.37649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

> <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      -8.853 -18.736   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.083 -17.402   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.543 -17.402   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.773 -16.068   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.233 -16.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.463 -14.735   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.233 -13.401   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.773 -13.401   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.543 -14.735   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.543 -12.067   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.923 -14.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.153 -16.068   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.153 -13.401   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.387 -13.401   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.157 -12.067   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.387 -10.734   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.153 -10.734   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.697 -12.067   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.467 -13.401   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.007 -13.401   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.913 -12.155   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.377 -12.631   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.623 -11.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.462 -10.194   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.708  -9.289   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.547  -7.758   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.793  -6.852   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.115  -9.915   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.361  -9.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.768  -9.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.276 -11.447   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.683 -12.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.844 -13.605   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.030 -12.352   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.377 -14.171   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.623 -15.076   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.913 -14.647   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.437 -16.112   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.697 -14.735   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.157 -14.735   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.387 -16.068   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.157 -17.402   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.463 -17.402   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.233 -18.736   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.463 -20.069   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.233 -21.403   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.773 -18.736   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.543 -20.069   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.083 -20.069   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   23                                                       
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   20   38                                                  
CONECT   38   37                                                            
CONECT   39   19   40                                                       
CONECT   40   39   14   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43    5   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44    3   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetic acid	Generator

Chemical Formula

C₃₇H₄₈O₁₂

Average Mass

684.7790 Da

Monoisotopic Mass

684.31458 Da

IUPAC Name

2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

Traditional Name

2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(OC(C)=O)C(C)OC1=C(OC)C=C(C=C1OC)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C37H48O12/c1-19-20(2)33(49-32(19)23-13-26(39-5)35(45-11)27(14-23)40-6)24-15-30(43-9)37(31(16-24)44-10)47-21(3)34(48-22(4)38)25-17-28(41-7)36(46-12)29(18-25)42-8/h13-21,32-34H,1-12H3

InChI Key

YBRUQLUYJQSDFT-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, 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
Bonamia spectabilis	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
Benzyloxycarbonyl
Dimethoxybenzene
M-dimethoxybenzene
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	5.36	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	118.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	180.38 m³·mol⁻¹	ChemAxon
Polarizability	73.29 Å³	ChemAxon
Number of Rings	4	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

73079535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate (NP0229619)

MOL for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D MOL for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D SDF for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D-SDF for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

PDB for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D PDB for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

SMILES for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

INCHI for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

Structure for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D Structure for NP0229619 (2-{4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)