NP-MRD: Showing NP-Card for Quercetin 3-O-diglucoside (NP0045262)

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Record Information

Version

2.0

Created at

2022-03-17 19:16:51 UTC

Updated at

2022-03-17 19:16:51 UTC

NP-MRD ID

NP0045262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-O-diglucoside

Description

Quercetin 3-O-diglucoside is found in Acacia raddiana, Asclepias curassavica , Astrantia major , Ceterach officinarum , Chenopodium album, Dysphania botrys, Cornus canadensis , Cotoneaster oligantha, Gossypium hirsutum, Lathyrus pratensis, Linanthus spp., Ochradenus baccatus , Papaver somniferum , Phaseolus spp., Phyllanthus virgatus, Primula sinensis, Primula spectabilis, Primula officinalis , Prunus dulcis, Ranunculus biternatus, Rosa gallica, Senegalia pennata, Senna alexandrina, Solanum nigrum , Sorbus pendula, Sorbus quercifolia, Tribulus spp., Tribulus terrestris, Turnera diffusa, Vachellia tortilis and Vigna spp.. Quercetin 3-O-diglucoside was first documented in 1991 (PMID: 1367842).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09251202112D          

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M  END

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  Mrv0541 09251202112D          

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   -5.6915   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -3.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417   -4.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2625   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5480   -0.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2625    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5791   -4.1595    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
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 20  1  0  0  0  0
  9 39  1  0  0  0  0
 12 19  1  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 43 28  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  1  0  0  0
 32 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <INCHI_KEY>
FDRQPMVGJOQVTL-DEFKTLOSSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.33328067861826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.9156709416666673

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451079543852972

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961192197187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.6888

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.934  -5.097   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.704  -6.431   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.934  -7.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.394  -7.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.624  -6.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.394  -5.097   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.084  -6.431   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.625  -9.099   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.705  -9.098   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -15.244  -6.431   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.957  -2.224   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.957   0.856   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.957  -3.764   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -16.014  -7.764   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   39                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   43                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23   44                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39    9   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   28   34                                                       
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	ChEBI
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucosyl-(1->6)-beta-D-glucoside	ChEBI
beta-D-Glucosyl-(1->6)-beta-D-glucoside	ChEBI
Quercetin beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	ChEBI
Quercetin-3-gentiobioside	ChEBI
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside	Generator
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside	Generator
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl b-D-glucosyl-(1->6)-b-D-glucoside	Generator
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucosyl-(1->6)-β-D-glucoside	Generator
b-D-Glucosyl-(1->6)-b-D-glucoside	Generator
Β-D-glucosyl-(1->6)-β-D-glucoside	Generator
Quercetin b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside	Generator
Quercetin β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside	Generator
Quercetin 3-O-gentobioside	MeSH

Chemical Formula

C₂₇H₃₀O₁₇

Average Mass

626.5169 Da

Monoisotopic Mass

626.14830 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

117-39-5

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

InChI Key

FDRQPMVGJOQVTL-DEFKTLOSSA-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
Abelmoschus esculentus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Acacia raddiana	Plant	KNApSAcK
Asclepias curassavica	Plant	KNApSAcK
Astrantia major	Plant	KNApSAcK
Ceterach officinarum	Plant	KNApSAcK
Chenopodium album	LOTUS Database	35616633
Chenopodium botrys	LOTUS Database	35616633
Cornus canadensis	Plant	KNApSAcK
Cotoneaster oligantha	Plant	KNApSAcK
Glycine max	FooDB	KNAPSACK
Gossypium hirsutum	LOTUS Database	35616633
Lathyrus pratensis	LOTUS Database	35616633
Linanthus spp.	Plant	KNApSAcK
Ochradenus baccatus	Plant	KNApSAcK
Ocimum basilicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Papaver somniferum	Plant	KNApSAcK
Phaseolus spp.	Plant	KNApSAcK
Phyllanthus virgatus	LOTUS Database	35616633
Primula sinensis	Plant	KNApSAcK
Primula spectabilis	LOTUS Database	35616633
Primula veris	Plant	KNApSAcK
Prunus dulcis	LOTUS Database	35616633
Prunus persica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ranunculus biternatus	LOTUS Database	35616633
Rosa gallica	LOTUS Database	35616633
Senegalia pennata	LOTUS Database	35616633
Senna alexandrina	LOTUS Database	35616633
Solanum nigrum	Plant	KNApSAcK
Sorbus pendula	Plant	KNApSAcK
Sorbus quercifolia	Plant	KNApSAcK
Tribulus spp.	Plant	KNApSAcK
Tribulus terrestris	LOTUS Database	35616633
Turnera diffusa	LOTUS Database	35616633
Vachellia tortilis	LOTUS Database	35616633
Vigna spp.	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
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 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	-0.48	ALOGPS
logP	-1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.69 m³·mol⁻¹	ChemAxon
Polarizability	58.33 Å³	ChemAxon
Number of Rings	5	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

FDB017098

KNApSAcK ID

C00005411

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-14820

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320834

PDB ID

Not Available

ChEBI ID

136778

Good Scents ID

Not Available

References

General References

Barakat HH, el-Mousallamy AM, Souleman AM, Awadalla S: Flavonoids of Ochradenus baccatus. Phytochemistry. 1991;30(11):3777-9. doi: 10.1016/0031-9422(91)80109-e. [PubMed:1367842 ]
Lee YK, Hong EY, Whang WK: Inhibitory Effect of Chemical Constituents Isolated from Artemisia iwayomogi on Polyol Pathway and Simultaneous Quantification of Major Bioactive Compounds. Biomed Res Int. 2017;2017:7375615. doi: 10.1155/2017/7375615. Epub 2017 Apr 23. [PubMed:28512639 ]

Showing NP-Card for Quercetin 3-O-diglucoside (NP0045262)

MOL for NP0045262 (Quercetin 3-O-diglucoside)

3D MOL for NP0045262 (Quercetin 3-O-diglucoside)

3D SDF for NP0045262 (Quercetin 3-O-diglucoside)

3D-SDF for NP0045262 (Quercetin 3-O-diglucoside)

PDB for NP0045262 (Quercetin 3-O-diglucoside)

3D PDB for NP0045262 (Quercetin 3-O-diglucoside)

SMILES for NP0045262 (Quercetin 3-O-diglucoside)

INCHI for NP0045262 (Quercetin 3-O-diglucoside)

Structure for NP0045262 (Quercetin 3-O-diglucoside)

3D Structure for NP0045262 (Quercetin 3-O-diglucoside)