NP-MRD: Showing NP-Card for Quercetin 7-glucoside (NP0045962)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Read more...Show more...Show more...

Record Information

Version

2.0

Created at

2022-03-17 19:46:05 UTC

Updated at

2022-03-17 19:46:05 UTC

NP-MRD ID

NP0045962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 7-glucoside

Description

Quercetin 7-glucoside is found in Acacia mangium , Achillea biebersteinii, Achyrocline alata, Aconitum variegatum, Allium ascalonicum, Anagallis arvensis, Anaxagorea luzonensis, Anemone tomentosa, Anthemis cotula, Aristolochia cucurbitifolia, Artemisia annua, Asteriscus graveolens, Astragalus asper, Astragalus lagurus, Astrantia major , Bahiopsis tomentosa, Baptisia lecontei, Bistorta officinalis, Bombyx mori, Caesalpinia pulcherrima , Calanticaria greggii, Camellia sinensis, Caragana aurantiaca, Carthamus lanatus, Carthamus tinctorius, Centaurea cyanus, Centaurea solstitialis, Cephalaria gigantea, Cephalaria kotschyi, Cephalaria nachiczevanica, Glebionis coronaria, Clibadium sessile, Coptis japonica , Cotula cinerea, Crotalaria assamica, Crotalaria pallida , Daniellia oliveri, Datura discolor, Datura kymatocarpa, Dendrobium bigibbum, Equisetum spp., Erodium spp., Euphorbia macroclada, Euphorbia tinctoria , Evolvulus alsinoides, Fallopia scandens, Galinsoga quadriradiata, Geranium robertianum, Gnaphalium sylvaticum, Gossypium arboreum, Gossypium hirsutum , Gossypium sp. , Gutierrezia grandis, Helianthus annuus, Helianthus simulans, Helichrysum stoechas, Hibiscus moscheutos, Ipomoea nil, Kummerowia striata , Lathyrus aphaca, Leonurus cardiaca , Lespedeza virgata, Leucophysalis spp., Lithophragma spp., Lomelosia caucasica, Maclura tricuspidata, Macroptilium spp., Matricaria chamomilla, Myrciaria cauliflora , Nymphaea caerulea, Onobrychis cornuta, Orlaya grandiflora, Pelargonium reniforme, Petunia x hybrida, Phytolacca americana, Platycodon grandiflorus, Plinia cauliflora, Podocarpus fasciculus, Podocarpus nivalis, Persicaria amphibia, Pongamia pinnata, Potentilla anserina, Prunus davidiana, Reseda muricata, Rhamnus disperma, Rhaponticum carthamoides , Sida hermaphrodita, Robinsonia thurifera, Rosa gallica, Russowia sogdiana, Salix acutifolia, Salix alba, Salix caprea, Salix purpurea, Sedum sarmentosum, Senecio glaucus, Cassia italica , Sonchus oleraceus, Spathodea campanulata, Spiranthes australis (R.BROWN) LINDL., Spiranthes vernalis, Tanacetum spp., Tribulus pentandrus, Trigonella foenum-graecum, Ulex europaeus, Vigna spp., Dendroviguiera eriophora and Zosima orientalis. Quercetin 7-glucoside was first documented in 1994 (PMID: 7942041).

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 02241220292D          

 33 36  0  0  1  0            999 V2000
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END

  Mrv0541 02241220292D          

 33 36  0  0  1  0            999 V2000
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0045962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

> <INCHI_KEY>
BBFYUPYFXSSMNV-HMGRVEAOSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.88668624522985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.11176862933333384

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.689004474728105

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.977511634503765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
109.0066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercimeritrin

> <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  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.002   0.000   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  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   26                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   11   27                                                  
CONECT   27   26                                                            
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one	ChEBI
3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one	ChEBI
Quercetin 7-O-glucoside	ChEBI
Quercimeritrin	ChEBI
Quercimeritroside	ChEBI
Quercetin 7-O-beta-D-glucoside	Kegg
2-(3,4-Dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one	Generator
2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one	Generator
3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-4H-1-benzopyran-4-one	Generator
3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-4H-1-benzopyran-4-one	Generator
Quercetin 7-O-b-D-glucoside	Generator
Quercetin 7-O-β-D-glucoside	Generator

Chemical Formula

C₂₁H₂₀O₁₂

Average Mass

464.3763 Da

Monoisotopic Mass

464.09548 Da

IUPAC Name

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

Traditional Name

quercimeritrin

CAS Registry Number

491-50-9

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

InChI Key

BBFYUPYFXSSMNV-HMGRVEAOSA-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 mangium	Plant	KNApSAcK
Achillea biebersteinii	LOTUS Database	35616633
Achyrocline alata	LOTUS Database	35616633
Aconitum variegatum	LOTUS Database	35616633
Allium ascalonicum	LOTUS Database	35616633
Anagallis arvensis	LOTUS Database	35616633
Anaxagorea luzonensis	LOTUS Database	35616633
Anemone tomentosa	LOTUS Database	35616633
Anthemis cotula	LOTUS Database	35616633
Aristolochia cucurbitifolia	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Asteriscus graveolens	LOTUS Database	35616633
Astragalus asper	LOTUS Database	35616633
Astragalus lagurus	LOTUS Database	35616633
Astrantia major	Plant	KNApSAcK
Bahiopsis tomentosa	LOTUS Database	35616633
Baptisia lecontei	Plant	KNApSAcK
Bistorta officinalis	LOTUS Database	35616633
Bombyx mori	LOTUS Database	35616633
Caesalpinia pulcherrima	Plant	KNApSAcK
Calanticaria greggii	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Caragana aurantiaca	LOTUS Database	35616633
Carthamus lanatus	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Centaurea cyanus	LOTUS Database	35616633
Centaurea solstitialis	LOTUS Database	35616633
Cephalaria gigantea	LOTUS Database	35616633
Cephalaria kotschyi	Plant	KNApSAcK
Cephalaria nachiczevanica	Plant	KNApSAcK
Chamaemelum nobile	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Chrysanthemum coronarium	LOTUS Database	35616633
Clibadium sessile	Plant	KNApSAcK
Coptis japonica	Plant	KNApSAcK
Cotula cinerea	LOTUS Database	35616633
Crotalaria assamica	Plant	KNApSAcK
Crotalaria pallida	Plant	KNApSAcK
Daniellia oliveri	LOTUS Database	35616633
Datura discolor	LOTUS Database	35616633
Datura kymatocarpa	LOTUS Database	35616633
Dendrobium bigibbum	LOTUS Database	35616633
Equisetum spp.	Plant	KNApSAcK
Erodium spp.	Plant	KNApSAcK
Euphorbia macroclada	LOTUS Database	35616633
Euphorbia tinctoria	Plant	KNApSAcK
Evolvulus alsinoides	LOTUS Database	35616633
Fallopia scandens	LOTUS Database	35616633
Galinsoga quadriradiata	LOTUS Database	35616633
Geranium robertianum	LOTUS Database	35616633
Gnaphalium sylvaticum	LOTUS Database	35616633
Gossypium	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gossypium arboreum	LOTUS Database	35616633
Gossypium hirsutum	Plant	KNApSAcK
Gossypium sp.	Plant	KNApSAcK
Gutierrezia grandis	Plant	KNApSAcK
Helianthus annuus	LOTUS Database	35616633
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Helianthus simulans	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Hibiscus moscheutos	LOTUS Database	35616633
Ipomoea nil	LOTUS Database	35616633
Kummerowia striata	Plant	KNApSAcK
Lathyrus aphaca	LOTUS Database	35616633
Leonurus cardiaca	Plant	KNApSAcK
Lespedeza virgata	LOTUS Database	35616633
Leucophysalis spp.	Plant	KNApSAcK
Lithophragma spp.	Plant	KNApSAcK
Lomelosia caucasica	LOTUS Database	35616633
Maclura tricuspidata	LOTUS Database	35616633
Macroptilium spp.	Plant	KNApSAcK
Matricaria chamomilla	LOTUS Database	35616633
Matricaria recutita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myrciaria cauliflora	Plant	KNApSAcK
Nymphaea caerulea	Plant	KNApSAcK
Onobrychis cornuta	LOTUS Database	35616633
Orlaya grandiflora	Plant	KNApSAcK
Pelargonium reniforme	Plant	KNApSAcK
Petunia x hybrida	Plant	KNApSAcK
Phytolacca americana	LOTUS Database	35616633
Platycodon grandiflorus	LOTUS Database	35616633
Plinia cauliflora	LOTUS Database	35616633
Podocarpus fasciculus	Plant	KNApSAcK
Podocarpus nivalis	Plant	KNApSAcK
Polygonum amphibium	LOTUS Database	35616633
Pongamia pinnata	LOTUS Database	35616633
Potentilla anserina	LOTUS Database	35616633
Prunus davidiana	LOTUS Database	35616633
Punica granatum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Reseda muricata	LOTUS Database	35616633
Rhamnus disperma	Plant	KNApSAcK
Rhaponticum carthamoides	Plant	KNApSAcK
Ripariosida hermaphrodita	LOTUS Database	35616633
Robinsonia thurifera	LOTUS Database	35616633
Rosa gallica	LOTUS Database	35616633
Russowia sogdiana	LOTUS Database	35616633
Salix acutifolia	LOTUS Database	35616633
Salix alba	LOTUS Database	35616633
Salix caprea	LOTUS Database	35616633
Salix purpurea	LOTUS Database	35616633
Sedum sarmentosum	LOTUS Database	35616633
Senecio glaucus	LOTUS Database	35616633
Senna italica	Plant	KNApSAcK
Sonchus oleraceus	LOTUS Database	35616633
Spathodea campanulata	LOTUS Database	35616633
Spiranthes australis (R.BROWN) LINDL.	Plant	KNApSAcK
Spiranthes vernalis	LOTUS Database	35616633
Tanacetum spp.	Plant	KNApSAcK
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tribulus pentandrus	Plant	KNApSAcK
Trigonella foenum-graecum	LOTUS Database	35616633
Ulex europaeus	LOTUS Database	35616633
Vigna spp.	Plant	KNApSAcK
Viguiera eriophora	LOTUS Database	35616633
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zosima orientalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-hydroxyflavone
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Catechol
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:28529 )
monosaccharide derivative (CHEBI:28529 )
tetrahydroxyflavone (CHEBI:28529 )
flavonols (CHEBI:28529 )
quercetin O-glucoside (CHEBI:28529 )
flavonols (C12639 )
Flavones and Flavonols (C12639 )

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	0.62	ALOGPS
logP	-0.11	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.01 m³·mol⁻¹	ChemAxon
Polarizability	43.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002523

KNApSAcK ID

C00005382

Chemspider ID

Not Available

KEGG Compound ID

C12639

BioCyc ID

CPD-8006

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282160

PDB ID

Not Available

ChEBI ID

28529

Good Scents ID

Not Available

References

General References

Park KY, Lee SH, Min BK, Lee KS, Choi JS, Chung SR, Min KR, Kim Y: Inhibitory effect of luteolin 4'-O-glucoside from Kummerowia striata and other flavonoids on interleukin-5 bioactivity. Planta Med. 1999 Jun;65(5):457-9. doi: 10.1055/s-2006-960812. [PubMed:10418337 ]
Bazylko A, Stolarczyk M, Derwinska M, Kiss AK: Determination of antioxidant activity of extracts and fractions obtained from Galinsoga parviflora and Galinsoga quadriradiata, and a qualitative study of the most active fractions using TLC and HPLC methods. Nat Prod Res. 2012;26(17):1584-93. doi: 10.1080/14786419.2011.582469. Epub 2011 Nov 15. [PubMed:22085305 ]
Abd el-Fattah H, Gohar A, el-Dahmy S, Hubaishi A: Phytochemical investigation of Rumex luminiastrum. Acta Pharm Hung. 1994 May;64(3):83-5. [PubMed:7942041 ]

Showing NP-Card for Quercetin 7-glucoside (NP0045962)

MOL for NP0045962 (Quercetin 7-glucoside)

3D MOL for NP0045962 (Quercetin 7-glucoside)

3D SDF for NP0045962 (Quercetin 7-glucoside)

3D-SDF for NP0045962 (Quercetin 7-glucoside)

PDB for NP0045962 (Quercetin 7-glucoside)

3D PDB for NP0045962 (Quercetin 7-glucoside)

SMILES for NP0045962 (Quercetin 7-glucoside)

INCHI for NP0045962 (Quercetin 7-glucoside)

Structure for NP0045962 (Quercetin 7-glucoside)

3D Structure for NP0045962 (Quercetin 7-glucoside)