NP-MRD: Showing NP-Card for Quercetin 3-glucosyl-(1->2)-galactoside (NP0048828)

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Record Information

Version

2.0

Created at

2022-03-17 21:02:49 UTC

Updated at

2022-03-17 21:02:49 UTC

NP-MRD ID

NP0048828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-glucosyl-(1->2)-galactoside

Description

Quercetin 3-glucosyl-(1->2)-galactoside belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Quercetin 3-glucosyl-(1->2)-galactoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Quercetin 3-glucosyl-(1->2)-galactoside has been detected, but not quantified in, common hazelnuts and nuts. Quercetin 3-glucosyl-(1->2)-galactoside is found in Alangium chinense, Alnus cordata, Atropanthe sinensis, Bassia muricata, Brassia muricata, Brassica oleracea, Brassica oleracea var. botrytis italica , Brassica oleracea var. capitata f. alba , Brassica oleracea var. acephala , Chenopodium fremontii, Cistus ladanifer, Cistus ladaniferus , Crocus antalyensis, Crotalaria retusa, Epimedium diphyllum, Equisetum arvense , Equisetum bogotense, Eriobotrya japonica, Glycine max , Hydrangea macrophylla, Iochroma gesnerioides, Macroptilium spp., Mangifera indica, Nicotiana setchellii, Nicotiana spp., Oldenlandia herbacea, Persicaria hydropiper, Petunia hybrida, Petunia x hybrida, Phaseolus spp., Physalis ixocarpa , Pisum sativum , Pterogyne nitens, Ranunculus peltatus, Eriobotrya japonica , Rosa rugosa, Sorbus intermedia, Securidaca diversifolia , Solanum incanum, Solanum spp., Syringa sweginzowii, Thevetia peruviana , Veratrum dahuricum, Vigna radiata and Warburgia stuhlmannii . This could make quercetin 3-glucosyl-(1->2)-galactoside a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309502D          

 44 48  0  0  0  0            999 V2000
    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
    3.5724   -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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
   -0.7145   -0.4125    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
    4.2868    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
    5.0013    1.2375    0.0000 O   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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   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
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  2  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 14  1  0  0  0  0
 41 26  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
 43 24  1  0  0  0  0
 43 27  1  0  0  0  0
 44 25  1  0  0  0  0
 44 26  1  0  0  0  0
M  END


  Mrv0541 05061309502D          

 44 48  0  0  0  0            999 V2000
    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
    3.5724   -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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
   -0.7145   -0.4125    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
    4.2868    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
    5.0013    1.2375    0.0000 O   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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   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
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  2  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 13  1  0  0  0  0
 40 23  1  0  0  0  0
 41 14  1  0  0  0  0
 41 26  1  0  0  0  0
 42 15  1  0  0  0  0
 42 27  1  0  0  0  0
 43 24  1  0  0  0  0
 43 27  1  0  0  0  0
 44 25  1  0  0  0  0
 44 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <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

> <INCHI_KEY>
RDUAJIJVNHKTQC-UHFFFAOYSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.612730281480324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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>
8.451120736438135

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960500748255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.68879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -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  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   10                                                       
CONECT    3    8   11                                                       
CONECT    4    9   12                                                       
CONECT    5    9   13                                                       
CONECT    6   14   28                                                       
CONECT    7   15   29                                                       
CONECT    8    1    3   23                                                  
CONECT    9    4    5   30                                                  
CONECT   10    2   11   31                                                  
CONECT   11    3   10   32                                                  
CONECT   12    4   16   33                                                  
CONECT   13    5   16   40                                                  
CONECT   14    6   17   41                                                  
CONECT   15    7   18   42                                                  
CONECT   16   12   13   19                                                  
CONECT   17   14   20   34                                                  
CONECT   18   15   21   35                                                  
CONECT   19   16   24   36                                                  
CONECT   20   17   22   37                                                  
CONECT   21   18   25   38                                                  
CONECT   22   20   26   39                                                  
CONECT   23    8   24   40                                                  
CONECT   24   19   23   43                                                  
CONECT   25   21   27   44                                                  
CONECT   26   22   41   44                                                  
CONECT   27   25   42   43                                                  
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   13   23                                                       
CONECT   41   14   26                                                       
CONECT   42   15   27                                                       
CONECT   43   24   27                                                       
CONECT   44   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
QUOSP	MeSH

Chemical Formula

C₂₇H₃₀O₁₇

Average Mass

626.5169 Da

Monoisotopic Mass

626.14830 Da

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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

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

CAS Registry Number

95043-15-5

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

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

InChI Key

RDUAJIJVNHKTQC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alangium chinense	LOTUS Database	35616633
Alnus cordata	Plant	KNApSAcK
Atropanthe sinensis	LOTUS Database	35616633
Bassia muricata	LOTUS Database	35616633
Brassia muricata	Plant	KNApSAcK
Brassica oleracea	LOTUS Database	35616633
Brassica oleracea var. botrytis italica	Plant	KNApSAcK
Brassica oleracea var. capitata f. alba	Plant	KNApSAcK
Brassica oleracea var. viridis	Plant	KNApSAcK
Chenopodium fremontii	Plant	KNApSAcK
Cistus ladanifer	LOTUS Database	35616633
Cistus ladaniferus	Plant	KNApSAcK
Corylus avellana	FooDB	KNAPSACK
Crocus antalyensis	LOTUS Database	35616633
Crotalaria retusa	LOTUS Database	35616633
Epimedium diphyllum	LOTUS Database	35616633
Equisetum arvense	Plant	KNApSAcK
Equisetum bogotense	LOTUS Database	35616633
Eriobotrya japonica	LOTUS Database	35616633
Glycine max	Plant	KNApSAcK
Hydrangea macrophylla	LOTUS Database	35616633
Iochroma gesnerioides	LOTUS Database	35616633
Macroptilium spp.	Plant	KNApSAcK
Mangifera indica	LOTUS Database	35616633
Nicotiana setchellii	LOTUS Database	35616633
Nicotiana spp.	Plant	KNApSAcK
Oldenlandia herbacea	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Petunia hybrida	LOTUS Database	35616633
Petunia x hybrida	Plant	KNApSAcK
Phaseolus spp.	Plant	KNApSAcK
Physalis ixocarpa	Plant	KNApSAcK
Pisum sativum	Plant	KNApSAcK
Pterogyne nitens	LOTUS Database	35616633
Ranunculus peltatus	LOTUS Database	35616633
Rhaphiolepis bibas	Plant	KNApSAcK
Rosa rugosa	LOTUS Database	35616633
Scandosorbus intermedia	LOTUS Database	35616633
Securidaca diversifolia	Plant	KNApSAcK
Solanum incanum	LOTUS Database	35616633
Solanum spp.	Plant	KNApSAcK
Syringa sweginzowii	Plant	KNApSAcK
Thevetia peruviana	Plant	KNApSAcK
Veratrum dahuricum	LOTUS Database	35616633
Vigna radiata	Plant	KNApSAcK
Warburgia stuhlmannii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
C-glycosyl compound
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
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

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	-0.5	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	58.61 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

HMDB0037537

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016619

KNApSAcK ID

C00005397

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14185727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3-glucosyl-(1->2)-galactoside (NP0048828)

MOL for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

3D MOL for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

3D SDF for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

3D-SDF for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

PDB for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

3D PDB for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

SMILES for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

INCHI for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

Structure for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)

3D Structure for NP0048828 (Quercetin 3-glucosyl-(1->2)-galactoside)