NP-MRD: Showing NP-Card for trans-delta-Viniferin 3''-glucoside (NP0336152)

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Record Information

Version

2.0

Created at

2024-09-11 04:58:27 UTC

Updated at

2024-09-11 04:58:27 UTC

NP-MRD ID

NP0336152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-delta-Viniferin 3''-glucoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307302D          

 45 50  0  0  0  0            999 V2000
    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
    3.9934    0.8250    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
    0.0574   -0.3020    0.0000 C   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
   -0.7676   -0.3020    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
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    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
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.0795    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
    6.1368   -0.4125    0.0000 C   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
    1.5249   -1.0396    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
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    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
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   -1.6608   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3018   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3740   -3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -5.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -4.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  6  4  1  0  0  0  0
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  8  3  2  0  0  0  0
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 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 30  1  0  0  0  0
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 43 25  1  0  0  0  0
 43 34  1  0  0  0  0
 44 27  1  0  0  0  0
 44 33  1  0  0  0  0
 45 28  1  0  0  0  0
 45 34  1  0  0  0  0
M  END


  Mrv2104 05262307302D          

 45 50  0  0  0  0            999 V2000
    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
    3.9934    0.8250    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
    0.0574   -0.3020    0.0000 C   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
   -0.7676   -0.3020    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
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    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
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.0795    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
    6.1368   -0.4125    0.0000 C   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
    1.5249   -1.0396    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
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    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
   -1.6608   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -4.8642    0.0000 O   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
    8.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 17  1  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  2  1  0  0  0  0
 18  9  2  0  0  0  0
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 21  7  1  0  0  0  0
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 27  8  1  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 29 20  1  0  0  0  0
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 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 16  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
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 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 25  1  0  0  0  0
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 45 28  1  0  0  0  0
 45 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(=CC(O)=C2)C2C(OC3=C2C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+

> <INCHI_KEY>
ZJIBDVBTKQSZQZ-OWOJBTEDNA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.619

> <EXACT_MASS>
616.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09698505230224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
3.692426376666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.168653080341574

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.526905847234467

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437263446

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
162.18390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.433  -0.564   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      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.455  -2.310   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       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.123  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.607  -7.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.100  -7.295   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.070  -8.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.563  -8.119   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.088  -6.655   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.118  -5.510   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.082  -9.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.456   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.789  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.431  -5.694   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.546  -9.904   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.467  -9.264   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.419  -6.334   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.642  -4.045   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.624  -5.830   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1   18                                                       
CONECT    3    8   17                                                       
CONECT    4    6   19                                                       
CONECT    5    7   19                                                       
CONECT    6    4   21                                                       
CONECT    7    5   21                                                       
CONECT    8    3   27                                                       
CONECT    9   18   22                                                       
CONECT   10   18   23                                                       
CONECT   11   17   26                                                       
CONECT   12   20   24                                                       
CONECT   13   20   25                                                       
CONECT   14   22   23                                                       
CONECT   15   24   25                                                       
CONECT   16   28   35                                                       
CONECT   17    1    3   11                                                  
CONECT   18    2    9   10                                                  
CONECT   19    4    5   33                                                  
CONECT   20   12   13   29                                                  
CONECT   21    6    7   36                                                  
CONECT   22    9   14   37                                                  
CONECT   23   10   14   38                                                  
CONECT   24   12   15   39                                                  
CONECT   25   13   15   43                                                  
CONECT   26   11   27   29                                                  
CONECT   27    8   26   44                                                  
CONECT   28   16   30   45                                                  
CONECT   29   20   26   33                                                  
CONECT   30   28   31   40                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   34   42                                                  
CONECT   33   19   29   44                                                  
CONECT   34   32   43   45                                                  
CONECT   35   16                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   25   34                                                       
CONECT   44   27   33                                                       
CONECT   45   28   34                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂O₁₁

Average Mass

616.6190 Da

Monoisotopic Mass

616.19446 Da

IUPAC Name

2-(3-{5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(3-{5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(=CC(O)=C2)C2C(OC3=C2C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+

InChI Key

ZJIBDVBTKQSZQZ-OWOJBTEDNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	3.69	ChemAxon
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	64.1 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Not Available

Showing NP-Card for trans-delta-Viniferin 3''-glucoside (NP0336152)

MOL for NP0336152 (trans-delta-Viniferin 3''-glucoside)

3D MOL for NP0336152 (trans-delta-Viniferin 3''-glucoside)

3D SDF for NP0336152 (trans-delta-Viniferin 3''-glucoside)

3D-SDF for NP0336152 (trans-delta-Viniferin 3''-glucoside)

PDB for NP0336152 (trans-delta-Viniferin 3''-glucoside)

3D PDB for NP0336152 (trans-delta-Viniferin 3''-glucoside)

SMILES for NP0336152 (trans-delta-Viniferin 3''-glucoside)

INCHI for NP0336152 (trans-delta-Viniferin 3''-glucoside)

Structure for NP0336152 (trans-delta-Viniferin 3''-glucoside)

3D Structure for NP0336152 (trans-delta-Viniferin 3''-glucoside)