NP-MRD: Showing NP-Card for [(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0144065)

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Record Information

Version

2.0

Created at

2022-09-01 22:56:33 UTC

Updated at

2022-09-01 22:56:34 UTC

NP-MRD ID

NP0144065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

CHEMBL1077551 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. Based on a literature review very few articles have been published on CHEMBL1077551.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200562D          

 54 59  0  0  1  0            999 V2000
   -9.3923   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7987   -2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588   -3.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -4.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -3.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -3.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0012   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 28 71  1  0
 40 77  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 36 75  1  0
 37 76  1  0
 42 78  1  6
 43 79  1  0
 43 80  1  0
 44 81  1  0
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 46 83  1  0
 47 84  1  6
 48 85  1  0
 49 86  1  6
 50 87  1  0
 51 88  1  0
 52 89  1  0
 54 90  1  0
M  END


  Mrv1652309022200562D          

 54 59  0  0  1  0            999 V2000
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.5724   -0.4125    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   -1.6500    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
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    2.1434   -1.2375    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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -2.5519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0686   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3799   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1336   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2198   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9735   -2.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  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  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  6  0  0  0
 16 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  1  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C(O)=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c1-48-25-8-16(2-5-20(25)39)3-7-28(43)49-14-36(47)15-50-35(33(36)46)54-32-31(45)30(44)27(13-37)53-34(32)51-18-10-22(41)29-23(42)12-24(52-26(29)11-18)17-4-6-19(38)21(40)9-17/h2-12,27,30-35,37-41,44-47H,13-15H2,1H3/b7-3+/t27-,30-,31+,32-,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
SFWRXHMXWXVZPF-ORMDVPAZSA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.666

> <EXACT_MASS>
756.190164319

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.80222417854449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.4312107893333326

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.692008569495512

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.295613133899073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692199611001

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
181.72119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.532  -2.429   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -16.125  -3.055   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -15.964  -4.587   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.558  -5.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.397  -6.745   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.990  -7.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.744  -6.466   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.337  -7.092   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.176  -8.624   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.091  -6.187   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.684  -6.813   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.438  -5.908   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.469  -4.764   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.668  -7.242   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.162  -6.922   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.408  -4.764   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.728  -3.257   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -15.642  -7.650   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.049  -7.023   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -17.210  -5.492   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -18.617  -4.865   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   49                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   49                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   29   39                                                       
CONECT   39   38   25   40                                                  
CONECT   40   39   21                                                       
CONECT   41   19   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   18   48                                                  
CONECT   48   47                                                            
CONECT   49   16   12   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₈

Average Mass

756.6660 Da

Monoisotopic Mass

756.19016 Da

IUPAC Name

[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C(O)=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C36H36O18/c1-48-25-8-16(2-5-20(25)39)3-7-28(43)49-14-36(47)15-50-35(33(36)46)54-32-31(45)30(44)27(13-37)53-34(32)51-18-10-22(41)29-23(42)12-24(52-26(29)11-18)17-4-6-19(38)21(40)9-17/h2-12,27,30-35,37-41,44-47H,13-15H2,1H3/b7-3+/t27-,30-,31+,32-,33+,34-,35+,36-/m1/s1

InChI Key

SFWRXHMXWXVZPF-ORMDVPAZSA-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

Not Available

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
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Anisole
Styrene
Methoxybenzene
Phenol ether
Catechol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Oxolane
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Acetal
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
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	1.99	ALOGPS
logP	1.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181.72 m³·mol⁻¹	ChemAxon
Polarizability	74.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24664386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0144065)

MOL for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0144065 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)