NP-MRD: Showing NP-Card for cis-Resveratrol-3,4'-O-beta-diglucoside (NP0045706)

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Record Information

Version

2.0

Created at

2022-03-17 19:36:07 UTC

Updated at

2022-03-17 19:36:07 UTC

NP-MRD ID

NP0045706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cis-Resveratrol-3,4'-O-beta-diglucoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212192D          

 40 42  0  0  0  0            999 V2000
   -3.7714   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073   -0.8397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6073   -1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8928   -2.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1783   -1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1783   -0.8397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4639   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0362   -0.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -4.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7714   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0570   -5.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3425   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3425   -4.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6280   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -6.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 21 20  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 25  1  6  0  0  0
 23 24  1  1  0  0  0
 26 29  1  0  0  0  0
 35 17  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  1  0  0  0
 33 32  1  0  0  0  0
 32 38  1  6  0  0  0
 33 34  1  0  0  0  0
 33 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 37 40  1  0  0  0  0
M  END


  Mrv0541 02241212192D          

 40 42  0  0  0  0            999 V2000
   -3.7714   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073   -0.8397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6073   -1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8928   -2.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1783   -1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1783   -0.8397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4639   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3218   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0362   -0.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -4.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7714   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0570   -5.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3425   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3425   -4.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6280   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -5.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -6.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  0  0  0
 21 20  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 25  1  6  0  0  0
 23 24  1  1  0  0  0
 26 29  1  0  0  0  0
 35 17  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  1  0  0  0
 33 32  1  0  0  0  0
 32 38  1  6  0  0  0
 33 34  1  0  0  0  0
 33 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8.C6H12O6/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-9,16-26H,10H2;2-11H,1H2/b2-1-;/t16-,17-,18+,19-,20-;2-,3-,4+,5-,6-/m11/s1

> <INCHI_KEY>
WIYHPRVDWYEDQB-QEBSQXKASA-N

> <FORMULA>
C26H34O14

> <MOLECULAR_WEIGHT>
570.5398

> <EXACT_MASS>
570.194855796

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.213958138407996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; (2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.134322793

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.59744423872836

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.156962354042285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol; glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.040  -0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.374  -1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.374  -3.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.040  -3.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.706  -3.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.706  -1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.373  -0.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.373  -3.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.039  -3.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.039  -1.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.373  -5.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.039  -6.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.705  -5.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.705  -3.905   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.040  -5.445   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.707  -0.825   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.039  -7.755   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -12.867  -0.797   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -14.200  -1.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.200  -3.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.867  -3.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.533  -3.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.533  -1.567   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.199  -0.797   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.199  -3.877   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -15.534  -0.797   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.534  -3.877   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.867  -5.417   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -16.868  -1.567   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.706  -7.755   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.040  -8.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.040 -10.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.706 -10.835   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.373 -10.065   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.373  -8.525   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.039 -10.835   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.374  -7.755   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.374 -10.835   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.706 -12.375   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.707  -8.525   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9   10   14    8                                                  
CONECT   10    7    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
CONECT   15    4                                                            
CONECT   16    2                                                            
CONECT   17   12   35                                                       
CONECT   18   19   23                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   19   29                                                       
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   26                                                            
CONECT   30   31   35                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   17   30   34                                                  
CONECT   36   34                                                            
CONECT   37   31   40                                                       
CONECT   38   32                                                            
CONECT   39   33                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

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Synonyms

Value	Source
cis-Resveratrol-3,4'-O-b-diglucoside	Generator
cis-Resveratrol-3,4'-O-β-diglucoside	Generator

Chemical Formula

C₂₆H₃₄O₁₄

Average Mass

570.5398 Da

Monoisotopic Mass

570.19486 Da

IUPAC Name

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; (2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol; glucoside

CAS Registry Number

478083-83-9

SMILES

OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C20H22O8.C6H12O6/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-9,16-26H,10H2;2-11H,1H2/b2-1-;/t16-,17-,18+,19-,20-;2-,3-,4+,5-,6-/m11/s1

InChI Key

WIYHPRVDWYEDQB-QEBSQXKASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 vinifera L.	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Phenol ether
Phenoxy compound
Resorcinol
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Hemiacetal
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	1.13	ChemAxon
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	39.21 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

FDB001665

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for cis-Resveratrol-3,4'-O-beta-diglucoside (NP0045706)

MOL for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D MOL for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D SDF for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D-SDF for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

PDB for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D PDB for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

SMILES for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

INCHI for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

Structure for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)

3D Structure for NP0045706 (cis-Resveratrol-3,4'-O-beta-diglucoside)