NP-MRD: Showing NP-Card for Quercetin 3-(2-galloylglucoside) (NP0048748)

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Record Information

Version

2.0

Created at

2022-03-17 21:01:34 UTC

Updated at

2022-03-17 21:01:34 UTC

NP-MRD ID

NP0048748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-(2-galloylglucoside)

Description

Quercetin 3-(2-galloylglucoside) belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Quercetin 3-(2-galloylglucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Quercetin 3-(2-galloylglucoside) has been detected, but not quantified in, fruits and japanese persimmons. Quercetin 3-(2-galloylglucoside) is found in Dionaea muscipula, Euphorbia helioscopia , Euphorbia lunulata, Euphorbia maculata , Euphorbia seguieriana, Euphorbia virosa, Geranium pratense, Polygonum nodosum, Pyrola incarnata, Pyrola rotundifolia and Rubus amabilis. This could make quercetin 3-(2-galloylglucoside) a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309452D          

 44 48  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    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
    5.0013   -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
    4.2868    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    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   -0.4125    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
    3.5724   -3.7125    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
    4.2868   -1.6500    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
    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
    3.5724    2.0625    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
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 41 24  1  0  0  0  0
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 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 25  1  0  0  0  0
 44 28  1  0  0  0  0
M  END


  Mrv0541 05061309452D          

 44 48  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    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
    5.0013   -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
    4.2868    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    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   -0.4125    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
    3.5724   -3.7125    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
    4.2868   -1.6500    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
    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
    3.5724    2.0625    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -2.8875    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 23  1  0  0  0  0
 27 10  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
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 37 21  1  0  0  0  0
 38 22  2  0  0  0  0
 39 23  1  0  0  0  0
 40 27  2  0  0  0  0
 41 17  1  0  0  0  0
 41 24  1  0  0  0  0
 42 18  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 25  1  0  0  0  0
 44 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2

> <INCHI_KEY>
PXGWEUQZDRUMRE-UHFFFAOYSA-N

> <FORMULA>
C28H24O16

> <MOLECULAR_WEIGHT>
616.4806

> <EXACT_MASS>
616.10643472

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.74374823068127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4397685876666662

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.950196575476554

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424718355608533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6940718456228625

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
145.04020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

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

> <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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+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       6.668   3.850   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      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   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       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   12                                                       
CONECT    3    9   13                                                       
CONECT    4   10   15                                                       
CONECT    5   10   16                                                       
CONECT    6   11   14                                                       
CONECT    7   11   17                                                       
CONECT    8   18   29                                                       
CONECT    9    1    3   24                                                  
CONECT   10    4    5   27                                                  
CONECT   11    6    7   30                                                  
CONECT   12    2   13   31                                                  
CONECT   13    3   12   32                                                  
CONECT   14    6   19   33                                                  
CONECT   15    4   20   34                                                  
CONECT   16    5   20   35                                                  
CONECT   17    7   19   41                                                  
CONECT   18    8   21   42                                                  
CONECT   19   14   17   22                                                  
CONECT   20   15   16   36                                                  
CONECT   21   18   23   37                                                  
CONECT   22   19   25   38                                                  
CONECT   23   21   26   39                                                  
CONECT   24    9   25   41                                                  
CONECT   25   22   24   44                                                  
CONECT   26   23   28   43                                                  
CONECT   27   10   40   43                                                  
CONECT   28   26   42   44                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   27                                                            
CONECT   41   17   24                                                       
CONECT   42   18   28                                                       
CONECT   43   26   27                                                       
CONECT   44   25   28                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Quercetin 3-(2''-galloylglucoside)	HMDB
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₄O₁₆

Average Mass

616.4806 Da

Monoisotopic Mass

616.10643 Da

IUPAC Name

2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

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

CAS Registry Number

69624-79-9

SMILES

OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2

InChI Key

PXGWEUQZDRUMRE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dionaea muscipula	LOTUS Database	35616633
Diospyros kaki	FooDB	KNAPSACK
Euphorbia helioscopia	Plant	KNApSAcK
Euphorbia lunulata	LOTUS Database	35616633
Euphorbia maculata	Plant	KNApSAcK
Euphorbia seguieriana	Plant	KNApSAcK
Euphorbia virosa	Plant	KNApSAcK
Geranium pratense	LOTUS Database	35616633
Polygonum nodosum	Plant	KNApSAcK
Pyrola incarnata	Plant	KNApSAcK
Pyrola rotundifolia	LOTUS Database	35616633
Rubus amabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Ether
Enol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	1.88	ALOGPS
logP	1.44	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.04 m³·mol⁻¹	ChemAxon
Polarizability	57.74 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

HMDB0037367

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016399

KNApSAcK ID

C00005957

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

13889202

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3-(2-galloylglucoside) (NP0048748)

MOL for NP0048748 (Quercetin 3-(2-galloylglucoside))

3D MOL for NP0048748 (Quercetin 3-(2-galloylglucoside))

3D SDF for NP0048748 (Quercetin 3-(2-galloylglucoside))

3D-SDF for NP0048748 (Quercetin 3-(2-galloylglucoside))

PDB for NP0048748 (Quercetin 3-(2-galloylglucoside))

3D PDB for NP0048748 (Quercetin 3-(2-galloylglucoside))

SMILES for NP0048748 (Quercetin 3-(2-galloylglucoside))

INCHI for NP0048748 (Quercetin 3-(2-galloylglucoside))

Structure for NP0048748 (Quercetin 3-(2-galloylglucoside))

3D Structure for NP0048748 (Quercetin 3-(2-galloylglucoside))