NP-MRD: Showing NP-Card for Quercetin-3-O-sophoroside (NP0137600)

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Record Information

Version

2.0

Created at

2022-05-30 16:57:23 UTC

Updated at

2022-05-30 16:57:23 UTC

NP-MRD ID

NP0137600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin-3-O-sophoroside

Description

Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside, also known as baimaside or quercetin 3-beta-D-sophoroside, 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-O-sophoroside is found in Apis cerana, Bassia muricata, Brassica oleracea, Crocus antalyensis, Crocus sativus, Equisetum arvense, Eriobotrya japonica, Erythrina addisoniae, Hydrangea macrophylla, Iochroma gesnerioides, Mangifera indica, Nephrophyllidium crista-galli, Nicotiana setchellii, Oldenlandia herbacea, Persicaria hydropiper, Petunia hybrida, Pterogyne nitens, Ranunculus peltatus, Rubus idaeus, Sorbus intermedia, Securidaca diversifolia, Solanum incanum, Thevetia peruviana, Veratrum dahuricum, Vigna radiata and Warburgia stuhlmannii. Quercetin-3-O-sophoroside was first documented in 1997 (PMID: 9416471). Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 12403302) (PMID: 15688956) (PMID: 20131841) (PMID: 22410419).

Structure

MOL 3D MOL SDF PDB SMILES InChI

5282166
  Mrv0541 02271202032D          

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M  END

     RDKit          3D

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M  END

5282166
  Mrv0541 02271202032D          

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    2.8075   -1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 21  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
 19  4  1  6  0  0  0
 23  5  1  6  0  0  0
  5 30  1  0  0  0  0
 20  6  1  1  0  0  0
 22  7  1  1  0  0  0
 25  8  1  6  0  0  0
 26  9  1  1  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 35  1  0  0  0  0
 13 32  2  0  0  0  0
 14 36  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 44  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 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

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

> <INCHI_KEY>
RDUAJIJVNHKTQC-UJECXLDQSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.89144133777809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.9156709416666673

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451120736438133

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960500748255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.68879999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quosp

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5282166                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       9.242  -1.301   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.243  -2.071   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.908  -3.611   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.242  -4.381   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.909   0.239   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.909  -5.921   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.574   0.239   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.907  -1.301   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.907  -4.381   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.577  -5.921   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.241  -6.691   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.577   3.319   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.577  -1.301   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.269  -1.355   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.013   3.356   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.576   7.169   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.908   5.629   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.576  -2.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.576  -3.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.909  -4.381   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.908  -2.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.574  -1.301   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.909  -1.301   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.243  -3.611   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.241  -2.071   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.241  -3.611   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574  -4.381   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.577  -4.381   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.574  -5.921   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.243   1.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.243   2.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.577   0.239   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.910   1.009   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.909   3.319   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.910   2.549   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.287   0.185   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.287   3.372   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.909   4.859   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.576   2.549   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.683   0.977   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.683   2.581   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.576   5.629   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.242   3.319   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.242   4.859   0.000  0.00  0.00           C+0
CONECT    1   18   21                                                       
CONECT    2   23   24                                                       
CONECT    3   21   27                                                       
CONECT    4   19                                                            
CONECT    5   23   30                                                       
CONECT    6   20                                                            
CONECT    7   22                                                            
CONECT    8   25                                                            
CONECT    9   26                                                            
CONECT   10   28                                                            
CONECT   11   29                                                            
CONECT   12   31   35                                                       
CONECT   13   32                                                            
CONECT   14   36                                                            
CONECT   15   41                                                            
CONECT   16   42                                                            
CONECT   17   44                                                            
CONECT   18    1   19   23                                                  
CONECT   19    4   18   20                                                  
CONECT   20    6   19   24                                                  
CONECT   21    1    3   22                                                  
CONECT   22    7   21   25                                                  
CONECT   23    2    5   18                                                  
CONECT   24    2   20   28                                                  
CONECT   25    8   22   26                                                  
CONECT   26    9   25   27                                                  
CONECT   27    3   26   29                                                  
CONECT   28   10   24                                                       
CONECT   29   11   27                                                       
CONECT   30    5   31   32                                                  
CONECT   31   12   30   34                                                  
CONECT   32   13   30   33                                                  
CONECT   33   32   35   36                                                  
CONECT   34   31   38   39                                                  
CONECT   35   12   33   37                                                  
CONECT   36   14   33   40                                                  
CONECT   37   35   41                                                       
CONECT   38   34   42                                                       
CONECT   39   34   43                                                       
CONECT   40   36   41                                                       
CONECT   41   15   37   40                                                  
CONECT   42   16   38   44                                                  
CONECT   43   39   44                                                       
CONECT   44   17   42   43                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	ChEBI
Baimaside	ChEBI
Quercetin 3-beta-D-sophoroside	ChEBI
Quercetin 3-O-sophoroside	ChEBI
QUOSP	ChEBI
2-(3,4-Dihydroxyphenyl)-3-((2-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
2-(3,4-Dihydroxyphenyl)-3-((2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
Quercetin 3-b-D-sophoroside	Generator
Quercetin 3-β-D-sophoroside	Generator
Quercetin 3-O-b-D-glucosyl-(1->2)-b-D-glucoside	Generator
Quercetin 3-O-β-D-glucosyl-(1->2)-β-D-glucoside	Generator
Quercetin-3-O-sophoroside	MeSH

Chemical Formula

C₂₇H₃₀O₁₇

Average Mass

626.5169 Da

Monoisotopic Mass

626.14830 Da

IUPAC Name

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

Traditional Name

quosp

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

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

InChI Key

RDUAJIJVNHKTQC-UJECXLDQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Apis cerana	LOTUS Database	35616633
Bassia muricata	LOTUS Database	35616633
Brassica oleracea	LOTUS Database	35616633
Crocus antalyensis	LOTUS Database	35616633
Crocus sativus	LOTUS Database	35616633
Equisetum arvense	LOTUS Database	35616633
Eriobotrya japonica	LOTUS Database	35616633
Erythrina addisoniae	LOTUS Database	35616633
Hydrangea macrophylla	LOTUS Database	35616633
Iochroma gesnerioides	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Nephrophyllidium crista-galli	LOTUS Database	35616633
Nicotiana setchellii	LOTUS Database	35616633
Oldenlandia herbacea	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Petunia hybrida	LOTUS Database	35616633
Pterogyne nitens	LOTUS Database	35616633
Ranunculus peltatus	LOTUS Database	35616633
Rubus idaeus	LOTUS Database	35616633
Scandosorbus intermedia	LOTUS Database	35616633
Securidaca diversifolia	LOTUS Database	35616633
Solanum incanum	LOTUS Database	35616633
Thevetia peruviana	LOTUS Database	35616633
Veratrum dahuricum	LOTUS Database	35616633
Vigna radiata	LOTUS Database	35616633
Warburgia stuhlmannii	LOTUS Database	35616633

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

disaccharide derivative (CHEBI:32082 )
tetrahydroxyflavone (CHEBI:32082 )
quercetin O-glucoside (CHEBI:32082 )
flavonols (C12667 )
Flavones and Flavonols (C12667 )

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	-0.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	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	58.89 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

Not Available

KNApSAcK ID

C00005409

Chemspider ID

Not Available

KEGG Compound ID

C12667

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282166

PDB ID

Not Available

ChEBI ID

32082

Good Scents ID

Not Available

References

General References

Plumb GW, Price KR, Rhodes MJ, Williamson G: Antioxidant properties of the major polyphenolic compounds in broccoli. Free Radic Res. 1997 Oct;27(4):429-35. doi: 10.3109/10715769709065782. [PubMed:9416471 ]
Nowak S, Wolbis M: Flavonoids from some species of genus Scopolia Jacq. Acta Pol Pharm. 2002 Jul-Aug;59(4):275-80. [PubMed:12403302 ]
Ross SA, ElSohly MA, Sultana GN, Mehmedic Z, Hossain CF, Chandra S: Flavonoid glycosides and cannabinoids from the pollen of Cannabis sativa L. Phytochem Anal. 2005 Jan-Feb;16(1):45-8. doi: 10.1002/pca.809. [PubMed:15688956 ]
Ferreres F, Taveira M, Pereira DM, Valentao P, Andrade PB: Tomato ( Lycopersicon esculentum ) seeds: new flavonols and cytotoxic effect. J Agric Food Chem. 2010 Mar 10;58(5):2854-61. doi: 10.1021/jf904015f. [PubMed:20131841 ]
Olszewska MA, Presler A, Michel P: Profiling of phenolic compounds and antioxidant activity of dry extracts from the selected Sorbus species. Molecules. 2012 Mar 12;17(3):3093-113. doi: 10.3390/molecules17033093. [PubMed:22410419 ]

Showing NP-Card for Quercetin-3-O-sophoroside (NP0137600)

MOL for NP0137600 (Quercetin-3-O-sophoroside)

3D MOL for NP0137600 (Quercetin-3-O-sophoroside)

3D SDF for NP0137600 (Quercetin-3-O-sophoroside)

3D-SDF for NP0137600 (Quercetin-3-O-sophoroside)

PDB for NP0137600 (Quercetin-3-O-sophoroside)

3D PDB for NP0137600 (Quercetin-3-O-sophoroside)

SMILES for NP0137600 (Quercetin-3-O-sophoroside)

INCHI for NP0137600 (Quercetin-3-O-sophoroside)

Structure for NP0137600 (Quercetin-3-O-sophoroside)

3D Structure for NP0137600 (Quercetin-3-O-sophoroside)