NP-MRD: Showing NP-Card for isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+ (NP0031730)

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Record Information

Version

2.0

Created at

2021-06-19 22:43:53 UTC

Updated at

2021-06-30 00:00:29 UTC

NP-MRD ID

NP0031730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+

Provided By

JEOL Database JEOL Logo

Description

Isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] 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. Isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+ is found in Ginkgo biloba. isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+ was first documented in 2001 (Tang, Y., et al.). Based on a literature review a small amount of articles have been published on isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside].

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100433D          

 93 98  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100433D          

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 23 68  1  0  0  0  0
 22 65  1  6  0  0  0
 28 73  1  6  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 12 62  1  0  0  0  0
  9 60  1  0  0  0  0
 11 61  1  0  0  0  0
 14 63  1  0  0  0  0
 52 91  1  0  0  0  0
 53 92  1  0  0  0  0
  4 59  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
 55 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,28+,30-,31+,32+,35+,36-,37-/m0/s1

> <INCHI_KEY>
NACZCQPMPCWDEE-APOKSGMJSA-N

> <FORMULA>
C37H38O18

> <MOLECULAR_WEIGHT>
770.693

> <EXACT_MASS>
770.205814384

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.34368811376982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.007458477333334

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.919841271800983

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.373877668189929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925390867313

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
186.176

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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 55 93  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.157  -3.440   0.090  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.448  -4.503  -0.543  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.308  -4.159  -1.223  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.710  -2.900  -1.240  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.536  -2.677  -1.983  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.090  -1.343  -2.010  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.167  -0.807  -3.283  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.731   0.433  -3.436  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.777   0.946  -4.733  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.287   2.224  -4.943  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.280   2.784  -6.186  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.788   2.977  -3.887  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.744   2.458  -2.597  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.222   3.257  -1.593  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.211   1.184  -2.368  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.108   0.623  -1.014  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.440   1.305  -0.049  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.552  -0.753  -0.892  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.506  -1.395   0.337  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.779  -1.424   1.019  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.873  -1.570   0.096  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.235  -2.927  -0.144  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.181  -2.959  -1.339  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.897  -3.506   1.116  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.933  -4.933   1.006  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.127  -3.099   2.383  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.872  -2.109   3.109  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.718  -2.572   2.066  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.145  -2.180   3.332  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.279  -2.017   3.309  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.622  -0.682   2.949  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.049  -0.461   2.961  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.349   0.978   2.505  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.046   1.206   1.114  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.934   0.691   0.233  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.861  -0.062   0.485  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.586   1.180  -1.115  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.257   0.719  -2.182  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.962   1.100  -3.568  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.120   0.138  -4.576  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.840   0.446  -5.911  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.405   1.724  -6.237  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.066   2.051  -7.516  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.272   2.702  -5.259  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.555   2.392  -3.926  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.609  -0.689   4.375  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.029  -0.540   4.407  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.252  -2.096   4.851  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.686  -2.255   6.211  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.751  -2.324   4.743  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.464  -3.682   5.115  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.028  -3.730  -2.717  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.559  -4.995  -2.696  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.714  -5.195  -1.951  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.272  -6.445  -1.949  0.00  0.00           O+0
HETATM   56  H   UNK     0      -4.454  -2.675  -0.635  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.567  -3.010   0.906  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.069  -3.860   0.525  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.137  -2.074  -0.682  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.394   0.356  -5.559  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.591   2.347  -6.718  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.188   3.971  -4.065  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.113   2.778  -0.740  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.906  -0.472   1.546  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.345  -3.507  -0.421  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.492  -3.981  -1.577  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.692  -2.529  -2.220  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.074  -2.353  -1.150  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.933  -3.154   1.186  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.565  -5.250   1.677  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.040  -3.952   3.067  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.253  -1.726   3.762  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.130  -3.410   1.667  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.724  -2.733   2.606  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.503  -1.166   2.256  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.394   1.257   2.684  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.723   1.680   3.067  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.774   1.893  -1.185  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.053  -0.013  -2.053  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.443  -0.872  -4.327  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.947  -0.326  -6.667  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.422   1.369  -8.111  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.936   3.701  -5.526  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.449   3.174  -3.178  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.190   0.047   5.073  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.305  -0.874   5.285  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.804  -2.849   4.274  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.289  -3.099   6.510  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.225  -1.687   5.466  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.499  -3.790   4.987  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.932  -3.574  -3.303  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.122  -5.816  -3.256  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.063  -6.369  -1.381  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3   54    4    2                                                  
CONECT    4    3    5   59                                                  
CONECT    5    6   52    4                                                  
CONECT    6   18    7    5                                                  
CONECT    7    8    6                                                       
CONECT    8    9   15    7                                                  
CONECT    9   10    8   60                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   61                                                       
CONECT   12   13   10   62                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   63                                                       
CONECT   15   13    8   16                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16    6   19                                                  
CONECT   19   20   18                                                       
CONECT   20   28   21   19   64                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   26   22   25   69                                             
CONECT   25   24   70                                                       
CONECT   26   24   28   27   71                                             
CONECT   27   26   72                                                       
CONECT   28   26   20   29   73                                             
CONECT   29   30   28                                                       
CONECT   30   50   31   29   74                                             
CONECT   31   30   32                                                       
CONECT   32   31   46   33   75                                             
CONECT   33   34   32   76   77                                             
CONECT   34   35   33                                                       
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38   35   78                                                  
CONECT   38   37   39   79                                                  
CONECT   39   40   45   38                                                  
CONECT   40   39   41   80                                                  
CONECT   41   42   40   81                                                  
CONECT   42   41   44   43                                                  
CONECT   43   42   82                                                       
CONECT   44   42   45   83                                                  
CONECT   45   44   39   84                                                  
CONECT   46   48   32   47   85                                             
CONECT   47   46   86                                                       
CONECT   48   46   50   49   87                                             
CONECT   49   48   88                                                       
CONECT   50   48   30   51   89                                             
CONECT   51   50   90                                                       
CONECT   52    5   53   91                                                  
CONECT   53   52   54   92                                                  
CONECT   54   53    3   55                                                  
CONECT   55   54   93                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   47                                                            
CONECT   87   48                                                            
CONECT   88   49                                                            
CONECT   89   50                                                            
CONECT   90   51                                                            
CONECT   91   52                                                            
CONECT   92   53                                                            
CONECT   93   55                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

RDKit          3D

93 98  0  0  0  0  0  0  0  0999 V2000
   -4.1566   -3.4397    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -4.5026   -0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -4.1592   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -2.9000   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -2.6772   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.3433   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.8068   -3.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    0.4325   -3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.9455   -4.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    2.2235   -4.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    2.7844   -6.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    2.9773   -3.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    2.4577   -2.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    3.2570   -1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.1837   -2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.6230   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.3051   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.7533   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -1.3953    0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -1.4238    1.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8734   -1.5698    0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -2.9267   -0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1809   -2.9590   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -3.5064    1.1158 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9332   -4.9330    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -3.0987    2.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8717   -2.1088    3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.5716    2.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1454   -2.1803    3.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785   -2.0168    3.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6221   -0.6819    2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.4611    2.9607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3488    0.9777    2.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    1.2060    1.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8612   -0.0616    0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2566    0.7186   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.1001   -3.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    0.1375   -4.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    0.4457   -5.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2521   -2.0958    4.8511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6860   -2.2549    6.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5587   -4.9945   -2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3447   -3.5071   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 57  1  0
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 55 93  1  0
M  END

View in JSmol

Synonyms

Value	Source
Isorhamnetin 3-O-a-L-[6''''-p-coumaroyl-b-D-glucopyranosyl-(1->2)-rhamnopyranoside]	Generator
Isorhamnetin 3-O-α-L-[6''''-p-coumaroyl-β-D-glucopyranosyl-(1->2)-rhamnopyranoside]	Generator

Chemical Formula

C₃₇H₃₈O₁₈

Average Mass

770.6930 Da

Monoisotopic Mass

770.20581 Da

IUPAC Name

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

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,28+,30-,31+,32+,35+,36-,37-/m0/s1

InChI Key

NACZCQPMPCWDEE-APOKSGMJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ginkgo biloba	JEOL database	Tang, Y., et al, Phytochemistry 58, 1251 (2001)

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
3p-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Disaccharide
O-glycosyl compound
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenol ether
Anisole
Methoxybenzene
Styrene
Phenoxy compound
Pyranone
Phenol
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:66097 )
cinnamate ester (CHEBI:66097 )
monomethoxyflavone (CHEBI:66097 )
glycosyloxyflavone (CHEBI:66097 )
trihydroxyflavone (CHEBI:66097 )

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	2.24	ALOGPS
logP	2.01	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	186.18 m³·mol⁻¹	ChemAxon
Polarizability	73.34 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

9193345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66097

Good Scents ID

Not Available

References

General References

Tang, Y., et al. (2001). Tang, Y., et al, Phytochemistry 58, 1251 (2001) . Phytochem..

Showing NP-Card for isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+ (NP0031730)

MOL for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

3D MOL for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

3D SDF for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

3D-SDF for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

PDB for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

3D PDB for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

SMILES for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

INCHI for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

Structure for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)

3D Structure for NP0031730 (isorhamnetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1-2)-rh+)