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Showing NP-Card for Quercetin 3-(2G-glucosylgentiobioside) (NP0048944)

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Record Information
Version2.0
Created at2022-03-17 21:04:39 UTC
Updated at2022-03-17 21:04:39 UTC
NP-MRD IDNP0048944
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuercetin 3-(2G-glucosylgentiobioside)
DescriptionQuercetin 3-(2G-glucosylgentiobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(2G-glucosylgentiobioside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Quercetin 3-(2G-glucosylgentiobioside) has been detected, but not quantified in, pulses and soy beans. Quercetin 3-(2G-glucosylgentiobioside) is found in Primula auricula. This could make quercetin 3-(2g-glucosylgentiobioside) a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))


  Mrv0541 05061310062D          

 55 60  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))

Download
3D SDF for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))

  Mrv0541 05061310062D          

 55 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0048944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-8-17-21(42)25(46)30(55-32-27(48)24(45)20(41)16(7-35)52-32)33(53-17)54-29-22(43)18-13(39)4-10(36)5-14(18)50-28(29)9-1-2-11(37)12(38)3-9/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2

> <INCHI_KEY>
QSUCYXFFQLQGKE-UHFFFAOYSA-N

> <FORMULA>
C33H40O22

> <MOLECULAR_WEIGHT>
788.6575

> <EXACT_MASS>
788.201122964

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
73.98554767912738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-3.6865065873333336

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451080044952228

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4339601056549025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118351

> <JCHEM_POLAR_SURFACE_AREA>
364.90000000000015

> <JCHEM_REFRACTIVITY>
174.10210000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))
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PDB for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   11                                                       
CONECT    3    9   12                                                       
CONECT    4   10   13                                                       
CONECT    5   10   14                                                       
CONECT    6   15   34                                                       
CONECT    7   16   35                                                       
CONECT    8   17   49                                                       
CONECT    9    1    3   28                                                  
CONECT   10    4    5   36                                                  
CONECT   11    2   12   37                                                  
CONECT   12    3   11   38                                                  
CONECT   13    4   18   39                                                  
CONECT   14    5   18   50                                                  
CONECT   15    6   19   51                                                  
CONECT   16    7   20   52                                                  
CONECT   17    8   21   53                                                  
CONECT   18   13   14   22                                                  
CONECT   19   15   23   40                                                  
CONECT   20   16   24   41                                                  
CONECT   21   17   25   42                                                  
CONECT   22   18   29   43                                                  
CONECT   23   19   26   44                                                  
CONECT   24   20   27   45                                                  
CONECT   25   21   30   46                                                  
CONECT   26   23   31   47                                                  
CONECT   27   24   32   48                                                  
CONECT   28    9   29   50                                                  
CONECT   29   22   28   54                                                  
CONECT   30   25   33   55                                                  
CONECT   31   26   49   51                                                  
CONECT   32   27   52   55                                                  
CONECT   33   30   53   54                                                  
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49    8   31                                                       
CONECT   50   14   28                                                       
CONECT   51   15   31                                                       
CONECT   52   16   32                                                       
CONECT   53   17   33                                                       
CONECT   54   29   33                                                       
CONECT   55   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

Download
3D PDB for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))
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SMILES for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))
OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for NP0048944 (Quercetin 3-(2G-glucosylgentiobioside))
InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-8-17-21(42)25(46)30(55-32-27(48)24(45)20(41)16(7-35)52-32)33(53-17)54-29-22(43)18-13(39)4-10(36)5-14(18)50-28(29)9-1-2-11(37)12(38)3-9/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H40O22
Average Mass788.6575 Da
Monoisotopic Mass788.20112 Da
IUPAC Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Traditional Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CAS Registry Number55696-56-5
SMILES
OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-8-17-21(42)25(46)30(55-32-27(48)24(45)20(41)16(7-35)52-32)33(53-17)54-29-22(43)18-13(39)4-10(36)5-14(18)50-28(29)9-1-2-11(37)12(38)3-9/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2
InChI KeyQSUCYXFFQLQGKE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
Primula auriculaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-0.95ALOGPS
logP-3.7ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area364.9 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity174.1 m³·mol⁻¹ChemAxon
Polarizability73.99 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037937  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017103  
KNApSAcK IDC00005453  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978164  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available