NP-MRD: Showing NP-Card for (7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+ (NP0043316)

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Record Information

Version

2.0

Created at

2021-06-21 00:45:34 UTC

Updated at

2021-06-30 00:18:55 UTC

NP-MRD ID

NP0043316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+

Provided By

JEOL Database JEOL Logo

Description

(2S,3R,4S,5R)-2-{4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+ is found in Eurya japonica. (7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+ was first documented in 2013 (Kuo, L. -M. Y., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306222119172D          

 37 40  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6551    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4801    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6551    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    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
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 14 18  1  1  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
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  6  0  0  0
 23 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
 18 37  1  0  0  0  0
M  END


  Mrv1652306222119172D          

 37 40  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6551    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4801    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6551    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    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
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 14 18  1  1  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
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  6  0  0  0
 23 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
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCCO)=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O11/c1-32-18-8-13(5-4-6-27)7-15-16(11-28)23(36-24(15)18)14-9-19(33-2)25(20(10-14)34-3)37-26-22(31)21(30)17(29)12-35-26/h7-10,16-17,21-23,26-31H,4-6,11-12H2,1-3H3/t16-,17+,21-,22+,23+,26-/m0/s1

> <INCHI_KEY>
TVGBJLCLEOPFGT-DTYUEUJNSA-N

> <FORMULA>
C26H34O11

> <MOLECULAR_WEIGHT>
522.547

> <EXACT_MASS>
522.210111915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.716328827424846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.16112201333333276

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.392239464675885

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234195435886464

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774160823365182

> <JCHEM_POLAR_SURFACE_AREA>
156.53

> <JCHEM_REFRACTIVITY>
130.1394

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.789  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.203  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.743  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.513   2.104   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.743   3.437   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.513   4.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.053   4.771   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.823   6.105   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.823   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.363   3.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.053   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.823   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.203   3.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.433   4.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   23   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   18                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₁

Average Mass

522.5470 Da

Monoisotopic Mass

522.21011 Da

IUPAC Name

(2S,3R,4S,5R)-2-{4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5R)-2-{4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C2O[C@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(C2=C1[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C26H34O11/c1-32-18-8-13(5-4-6-27)7-15-16(11-28)23(36-24(15)18)14-9-19(33-2)25(20(10-14)34-3)37-26-22(31)21(30)17(29)12-35-26/h7-10,16-17,21-23,26-31H,4-6,11-12H2,1-3H3/t16-,17+,21-,22+,23+,26-/m0/s1

InChI Key

TVGBJLCLEOPFGT-DTYUEUJNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eurya japonica	JEOL database	Kuo, L. -M. Y., et al, J. Nat. Prod. 76, 580 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Norlignan skeleton
Neolignan skeleton
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Dimethoxybenzene
M-dimethoxybenzene
Benzofuran
Coumaran
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Ether
Oxacycle
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	1.25	ALOGPS
logP	0.16	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	130.14 m³·mol⁻¹	ChemAxon
Polarizability	54.72 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

71665539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuo, L. -M. Y., et al. (2013). Kuo, L. -M. Y., et al, J. Nat. Prod. 76, 580 (2013). J. Nat. Prod..

Showing NP-Card for (7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+ (NP0043316)

MOL for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

3D MOL for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

3D SDF for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

3D-SDF for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

PDB for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

3D PDB for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

SMILES for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

INCHI for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

Structure for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)

3D Structure for NP0043316 ((7S,8R)-3,5,5'-trimethoxy-4',7-epoxy-8,3'-neolignan-9,9'-diol-4-O-beta-D-+)