NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (NP0218179)

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Record Information

Version

2.0

Created at

2022-09-05 18:45:25 UTC

Updated at

2022-09-05 18:45:25 UTC

NP-MRD ID

NP0218179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

Description

3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3'-[(6-O-nicotinoyl-beta-D-glucopyranosyl)oxy]-4',5,7-trihydroxy-flavone 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. [(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate is found in Aesculus hippocastanum. 3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3'-[(6-O-nicotinoyl-beta-D-glucopyranosyl)oxy]-4',5,7-trihydroxy-flavone is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309272006292D          

 61 67  0  0  0  0            999 V2000
    5.2345   -1.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -2.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9508   -3.2038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6628   -2.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6628   -1.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9508   -1.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3777   -1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -1.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0879   -2.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5174   -1.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5289    5.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2420    7.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8035    2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  1  0  0  0
  5  7  1  6  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
  3 16  1  6  0  0  0
  8  7  1  1  0  0  0
  4 17  1  1  0  0  0
  2  3  1  0  0  0  0
  6 18  1  1  0  0  0
 29 18  1  0  0  0  0
  3  4  1  0  0  0  0
 28 33  2  0  0  0  0
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  4  5  1  0  0  0  0
 22 35  1  0  0  0  0
 12 20  1  1  0  0  0
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 44 60  1  0  0  0  0
 36 61  2  0  0  0  0
 61 37  1  0  0  0  0
 61 41  1  0  0  0  0
M  END


  Mrv1652309272006292D          

 61 67  0  0  0  0            999 V2000
    5.2345   -1.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -2.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9508   -3.2038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6628   -2.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6628   -1.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9508   -1.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3777   -1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -1.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8022   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5202   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -4.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3364   -3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2322   -1.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311   -3.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9605    1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    2.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    5.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    6.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6  1  1  0  0  0  0
  8  9  1  0  0  0  0
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 36 61  2  0  0  0  0
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 61 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O[C@@H]3O[C@H](COC(=O)C4=CN=CC=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H41NO22/c40-10-21-25(46)29(50)34(61-36-30(51)24(45)18(44)11-55-36)38(58-21)60-33-27(48)23-17(43)7-15(41)8-20(23)56-32(33)13-3-4-16(42)19(6-13)57-37-31(52)28(49)26(47)22(59-37)12-54-35(53)14-2-1-5-39-9-14/h1-9,18,21-22,24-26,28-31,34,36-38,40-47,49-52H,10-12H2/t18-,21-,22-,24+,25-,26-,28+,29+,30-,31-,34-,36+,37-,38+/m1/s1

> <INCHI_KEY>
RDRJCXDWSLUKGQ-BDXGOCOQSA-N

> <FORMULA>
C38H41NO22

> <MOLECULAR_WEIGHT>
863.731

> <EXACT_MASS>
863.212021964

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
81.07114328124084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-2.2757766713333334

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.919921687281215

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374189583432822

> <JCHEM_PKA_STRONGEST_BASIC>
3.2416884102168724

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
195.53579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0       9.771  -3.671   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.771  -5.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.108  -5.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.437  -5.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.437  -3.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.108  -2.900   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.772  -2.901   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.105  -3.673   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.097  -5.210   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.431  -5.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.765  -5.213   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.766  -3.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.433  -2.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.438  -5.981   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.439  -7.521   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.110  -7.520   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.695  -6.287   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.110  -1.360   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.432  -1.361   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      19.100  -2.903   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.098  -5.983   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.453   0.966   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.453  -0.573   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.790  -1.343   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.790   1.736   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.119   0.966   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.112  -0.573   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.442  -1.349   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.780  -0.585   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.786   0.955   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.456   1.730   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.130   4.008   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.436  -2.889   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.793  -2.883   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.120   1.737   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.787   3.249   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.126   3.248   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.126   1.712   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.457   0.944   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.787   1.712   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.457   5.553   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.785  10.178   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.454  10.945   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.454  12.486   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.785  13.261   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.785   4.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.100   5.572   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.115   8.636   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.785   8.634   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.450   7.863   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.450   6.321   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.785   5.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.120   6.321   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.120   7.863   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.118  14.802   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.782  15.573   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.447  14.802   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       4.447  13.260   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       5.782  12.489   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.118  13.260   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.457   4.016   0.000  0.00  0.00           C+0
CONECT    1    6    2                                                       
CONECT    2   14    1    3                                                  
CONECT    3   16    2    4                                                  
CONECT    4   17    3    5                                                  
CONECT    5    6    7    4                                                  
CONECT    6    5    1   18                                                  
CONECT    7    5    8                                                       
CONECT    8    9   13    7                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   21   10   12                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12    8   19                                                  
CONECT   14    2   15                                                       
CONECT   15   14                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    6   29                                                       
CONECT   19   13                                                            
CONECT   20   12                                                            
CONECT   21   11                                                            
CONECT   22   23   25   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   27   34                                                  
CONECT   25   26   22                                                       
CONECT   26   25   27   31                                                  
CONECT   27   24   26   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   18                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   26                                                       
CONECT   32   36                                                            
CONECT   33   28                                                            
CONECT   34   24                                                            
CONECT   35   22                                                            
CONECT   36   40   32   61                                                  
CONECT   37   38   61                                                       
CONECT   38   37   39   30                                                  
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   53   61                                                       
CONECT   42   43   49                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   60                                                  
CONECT   45   44                                                            
CONECT   46   52                                                            
CONECT   47   51                                                            
CONECT   48   50                                                            
CONECT   49   50   54   42                                                  
CONECT   50   49   51   48                                                  
CONECT   51   50   52   47                                                  
CONECT   52   51   53   46                                                  
CONECT   53   52   54   41                                                  
CONECT   54   49   53                                                       
CONECT   55   56   60                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   60   58                                                       
CONECT   60   59   55   44                                                  
CONECT   61   36   37   41                                                  
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

View in JSmol

Synonyms

Value	Source
3-[(2-O-b-D-Xylopyranosyl-b-D-glucopyranosyl)oxy]-3'-[(6-O-nicotinoyl-b-D-glucopyranosyl)oxy]-4',5,7-trihydroxy-flavone	Generator
3-[(2-O-Β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-3'-[(6-O-nicotinoyl-β-D-glucopyranosyl)oxy]-4',5,7-trihydroxy-flavone	Generator
Quercetin 3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-D-glucopyranoside	PhytoBank
Quercetin 3-O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranoside-3'-O-(6-O-nicotinoyl)-β-D-glucopyranoside	PhytoBank
Quercetin 3-O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranoside-3’-O-(6-O-nicotinoyl)-β-D-glucopyranoside	PhytoBank
Quercetin 3-O-beta-xylopyranosyl-(1->2)-beta-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-glucopyranoside	PhytoBank
Quercetin 3-O-β-xylopyranosyl-(1→2)-β-glucopyranoside-3'-O-(6-O-nicotinoyl)-β-glucopyranoside	PhytoBank
Quercetin 3-O-β-xylopyranosyl-(1→2)-β-glucopyranoside-3’-O-(6-O-nicotinoyl)-β-glucopyranoside	PhytoBank
Quercetin 3-O-beta-D-xylopyranosyl-(1→2)-beta-D-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-D-glucopyranoside	PhytoBank
Quercetin 3-O-beta-xylopyranosyl-(1→2)-beta-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-glucopyranoside	PhytoBank
Quercetin-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-D-glucopyranoside	PhytoBank
Quercetin-3-O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranoside-3'-O-(6-O-nicotinoyl)-β-D-glucopyranoside	PhytoBank
Quercetin-3-O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranoside-3’-O-(6-O-nicotinoyl)-β-D-glucopyranoside	PhytoBank
Quercetin-3-O-beta-xylopyranosyl-(1->2)-beta-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-glucopyranoside	PhytoBank
Quercetin-3-O-β-xylopyranosyl-(1→2)-β-glucopyranoside-3'-O-(6-O-nicotinoyl)-β-glucopyranoside	PhytoBank
Quercetin-3-O-β-xylopyranosyl-(1→2)-β-glucopyranoside-3’-O-(6-O-nicotinoyl)-β-glucopyranoside	PhytoBank
Quercetin-3-O-beta-D-xylopyranosyl-(1→2)-beta-D-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-D-glucopyranoside	PhytoBank
Quercetin-3-O-beta-xylopyranosyl-(1→2)-beta-glucopyranoside-3'-O-(6-O-nicotinoyl)-beta-glucopyranoside	PhytoBank

Chemical Formula

C₃₈H₄₁NO₂₂

Average Mass

863.7310 Da

Monoisotopic Mass

863.21202 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

Traditional Name

[(2R,3S,4S,5R,6S)-6-[5-(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O[C@@H]3O[C@H](COC(=O)C4=CN=CC=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H41NO22/c40-10-21-25(46)29(50)34(61-36-30(51)24(45)18(44)11-55-36)38(58-21)60-33-27(48)23-17(43)7-15(41)8-20(23)56-32(33)13-3-4-16(42)19(6-13)57-37-31(52)28(49)26(47)22(59-37)12-54-35(53)14-2-1-5-39-9-14/h1-9,18,21-22,24-26,28-31,34,36-38,40-47,49-52H,10-12H2/t18-,21-,22-,24+,25-,26-,28+,29+,30-,31-,34-,36+,37-,38+/m1/s1

InChI Key

RDRJCXDWSLUKGQ-BDXGOCOQSA-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
Aesculus hippocastanum	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
4'-hydroxyflavonoid
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
Disaccharide
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Organonitrogen 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	-0.17	ALOGPS
logP	-2.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.54 m³·mol⁻¹	ChemAxon
Polarizability	81.07 Å³	ChemAxon
Number of Rings	7	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

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DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

101005209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate (NP0218179)

MOL for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

3D MOL for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

3D SDF for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

3D-SDF for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

PDB for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

3D PDB for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

SMILES for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

INCHI for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

Structure for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)

3D Structure for NP0218179 ([(2r,3s,4s,5r,6s)-6-[5-(3-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate)