NP-MRD: Showing NP-Card for 5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol (NP0314609)

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Record Information

Version

2.0

Created at

2022-09-11 12:47:33 UTC

Updated at

2022-09-11 12:47:34 UTC

NP-MRD ID

NP0314609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol

Description

Amurensin B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol is found in Vitis amurensis and Vitis davidii. 5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol was first documented in 2009 (PMID: 19280145). Based on a literature review a small amount of articles have been published on Amurensin B (PMID: 29442202) (PMID: 23270496) (PMID: 19560532).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214472D          

 51 58  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112214472D          

 51 58  0  0  1  0            999 V2000
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   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
    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    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
   -0.7676    1.1270    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
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0879    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0330    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    3.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  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
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 12 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C\C2=C3[C@@H]([C@H](OC3=CC3=C2[C@H]([C@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3+/t37-,38+,41-,42-/m1/s1

> <INCHI_KEY>
PHIHHTIYURVLDB-KJMSNUNISA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.94190643439538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5S,6R,10S,11S)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol

> <JCHEM_LOGP>
8.518598053666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.940780689922466

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.527048475554595

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903016808540227

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
192.62349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5S,6R,10S,11S)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       7.454  10.780   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.864   5.265   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.642   5.586   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.895   6.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.432   7.234   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.919  -0.476   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.824   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.364   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.134   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.674   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.444   0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.984   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.674  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.134  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.919   2.016   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.395   3.481   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.364   4.625   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.840   6.090   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.610   7.423   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.347   6.410   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.377   5.265   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.883   5.586   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.901   3.801   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23   14   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   23   12                                                       
CONECT   32   10   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   33    9   42                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
CONECT   50    5   51                                                       
CONECT   51   50    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₉

Average Mass

680.7090 Da

Monoisotopic Mass

680.20463 Da

IUPAC Name

5-[(5S,6R,10S,11S)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol

Traditional Name

5-[(5S,6R,10S,11S)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C\C2=C3[C@@H]([C@H](OC3=CC3=C2[C@H]([C@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3+/t37-,38+,41-,42-/m1/s1

InChI Key

PHIHHTIYURVLDB-KJMSNUNISA-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
Vitis amurensis	LOTUS Database	35616633
Vitis davidii	LOTUS Database	35616633

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
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Stilbene
Benzofuran
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	8.52	ChemAxon
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.62 m³·mol⁻¹	ChemAxon
Polarizability	70.94 Å³	ChemAxon
Number of Rings	8	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

101017690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ha DT, Long PT, Hien TT, Tuan DT, An NTT, Khoi NM, Van Oanh H, Hung TM: Anti-inflammatory effect of oligostilbenoids from Vitis heyneana in LPS-stimulated RAW 264.7 macrophages via suppressing the NF-kappaB activation. Chem Cent J. 2018 Feb 13;12(1):14. doi: 10.1186/s13065-018-0386-5. [PubMed:29442202 ]
Pawlus AD, Sahli R, Bisson J, Riviere C, Delaunay JC, Richard T, Gomes E, Bordenave L, Waffo-Teguo P, Merillon JM: Stilbenoid profiles of canes from Vitis and Muscadinia species. J Agric Food Chem. 2013 Jan 23;61(3):501-11. doi: 10.1021/jf303843z. Epub 2013 Jan 11. [PubMed:23270496 ]
Ha do T, Chen QC, Hung TM, Youn UJ, Ngoc TM, Thuong PT, Kim HJ, Seong YH, Min BS, Bae K: Stilbenes and oligostilbenes from leaf and stem of Vitis amurensis and their cytotoxic activity. Arch Pharm Res. 2009 Feb;32(2):177-83. doi: 10.1007/s12272-009-1132-2. Epub 2009 Mar 13. [PubMed:19280145 ]
Ha do T, Kim H, Thuong PT, Ngoc TM, Lee I, Hung ND, Bae K: Antioxidant and lipoxygenase inhibitory activity of oligostilbenes from the leaf and stem of Vitis amurensis. J Ethnopharmacol. 2009 Sep 7;125(2):304-9. doi: 10.1016/j.jep.2009.06.019. Epub 2009 Jun 26. [PubMed:19560532 ]
LOTUS database [Link]

Showing NP-Card for 5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol (NP0314609)

MOL for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

3D MOL for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

3D SDF for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

3D-SDF for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

PDB for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

3D PDB for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

SMILES for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

INCHI for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

Structure for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)

3D Structure for NP0314609 (5-[(5s,6r,10s,11s)-10-(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-8-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-6-yl]benzene-1,3-diol)