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Showing NP-Card for (E)-Resveratrol 3-(4''-sulfoglucoside) (NP0335165)

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Record Information
Version2.0
Created at2024-09-11 00:14:53 UTC
Updated at2024-09-11 00:14:53 UTC
NP-MRD IDNP0335165
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-Resveratrol 3-(4''-sulfoglucoside)
Description(E)-Resveratrol 3-(4''-sulfoglucoside) 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. Based on a literature review very few articles have been published on (E)-Resveratrol 3-(4''-sulfoglucoside).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))


  Mrv2104 05262302472D          

 32 34  0  0  0  0            999 V2000
   -3.2131   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1754   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.9390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
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  9 10  1  0  0  0  0
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 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
Download

3D MOL for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))

Download
3D SDF for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))

  Mrv2104 05262302472D          

 32 34  0  0  0  0            999 V2000
   -3.2131   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.9390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  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
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  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
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-

> <INCHI_KEY>
AUBJHOOEDBNQCQ-UPHRSURJNA-N

> <FORMULA>
C20H22O11S

> <MOLECULAR_WEIGHT>
470.45

> <EXACT_MASS>
470.088282702

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22407573623125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4,5-dihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

> <JCHEM_LOGP>
-0.7143937749545842

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.10201905258489

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0734967432638984

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9828436605061937

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
109.59169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))
Download
PDB for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))
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      -5.998  -1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.612  -2.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.227  -1.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.227  -0.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.612   0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.998  -0.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.232   0.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.232   2.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.998   3.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.612   2.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.227   3.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.227   4.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.612   5.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.998   4.598   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.841   0.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.841   5.366   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.612  -3.873   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.327  -0.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.327  -1.873   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.183  -2.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.691  -1.873   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.691  -0.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.183   0.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.183  -4.493   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.204  -2.746   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.204   0.746   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.183   2.490   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.327  -5.366   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       5.718  -3.619   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       7.232  -4.493   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.952  -2.385   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.718  -5.366   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
CONECT   15    4   18                                                       
CONECT   16   12                                                            
CONECT   17    2                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   26                                                  
CONECT   23   18   22   27                                                  
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   25   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

Download
3D PDB for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))
Download
SMILES for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O
Download
INCHI for NP0335165 ((E)-Resveratrol 3-(4''-sulfoglucoside))
InChI=1/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-
Download
View in JSmol
Synonyms
ValueSource
(e)-Resveratrol 3-(4''-sulphoglucoside)Generator
Chemical FormulaC20H22O11S
Average Mass470.4500 Da
Monoisotopic Mass470.08828 Da
IUPAC Name(4,5-dihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid
Traditional Name(4,5-dihydroxy-6-{3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O
InChI Identifier
InChI=1/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-
InChI KeyAUBJHOOEDBNQCQ-UPHRSURJNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as stilbene glycosides. These are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassStilbenes  
Sub ClassStilbene glycosides  
Direct ParentStilbene glycosides  
Alternative Parents
Substituents
  • Stilbene glycoside
    • 

  • Phenolic glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monosaccharide sulfate
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl sulfate
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Sulfuric acid ester
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Monocyclic benzene moiety
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.71ChemAxon
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.59 m³·mol⁻¹ChemAxon
Polarizability44.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available