NP-MRD: Showing NP-Card for chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O- (NP0041011)

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Record Information

Version

2.0

Created at

2021-06-20 23:02:14 UTC

Updated at

2021-06-30 00:15:16 UTC

NP-MRD ID

NP0041011

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-

Provided By

JEOL Database JEOL Logo

Description

chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O- is found in Stachys ehrenberiigii. chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O- was first documented in 2011 (Cincinelli, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101023D          

101108  0  0  0  0            999 V2000
   -3.7614    4.1844    4.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    3.8370    3.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101023D          

101108  0  0  0  0            999 V2000
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 57 59  1  0  0  0  0
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  5  4  2  0  0  0  0
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  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
 33 34  1  0  0  0  0
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 38 64  1  0  0  0  0
  3  2  1  0  0  0  0
 51 55  1  0  0  0  0
  8  9  2  0  0  0  0
 64 65  2  0  0  0  0
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  1 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041011

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])O[C@]([H])(OC2=C([H])C3=C(C(=O)C([H])=C(O3)C3=C([H])C([H])=C(OC4=C(OC([H])([H])[H])C([H])=C(C([H])=C4[H])C4=C([H])C(=O)C5=C(O[H])C([H])=C(O[C@]6([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5O4)C([H])=C3[H])C(O[H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O22/c1-58-27-8-16(26-14-23(47)31-21(45)10-19(12-29(31)63-26)61-43-37(53)33(49)35(51)39(65-43)41(56)57)4-7-24(27)59-17-5-2-15(3-6-17)25-13-22(46)30-20(44)9-18(11-28(30)62-25)60-42-36(52)32(48)34(50)38(64-42)40(54)55/h2-14,32-39,42-45,48-53H,1H3,(H,54,55)(H,56,57)/t32-,33+,34-,35+,36+,37-,38-,39+,42+,43-/m1/s1

> <INCHI_KEY>
ZEMIBOKQYNDFEB-JJOBSMNZSA-N

> <FORMULA>
C43H36O22

> <MOLECULAR_WEIGHT>
904.739

> <EXACT_MASS>
904.169822799

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
89.91420134006339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(2-{4-[4-(7-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-methoxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.4942919013333347

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.040210415388697

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4381735321962346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954827430348163

> <JCHEM_POLAR_SURFACE_AREA>
344.42

> <JCHEM_REFRACTIVITY>
212.53560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(2-{4-[4-(7-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)phenoxy]-3-methoxyphenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
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 65101  1  0
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  1 67  1  0
  1 68  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.761   4.184   4.470  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.894   3.837   3.099  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.205   2.537   2.800  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.311   1.500   3.735  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.638   0.191   3.332  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.744  -0.909   4.309  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.419  -0.766   5.459  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.493  -1.905   6.385  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.085  -1.828   7.455  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.824  -3.144   5.975  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.833  -4.287   6.778  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.457  -4.337   7.996  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.188  -5.451   6.359  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.528  -5.477   5.129  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.852  -6.539   4.598  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.920  -7.799   5.279  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.094  -7.748   6.452  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.072  -8.985   7.178  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.145  -8.782   8.371  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.738  -9.694   9.078  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.809  -7.485   8.565  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.523 -10.131   6.325  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.638 -11.401   6.982  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.322 -10.226   5.026  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.719 -11.189   4.148  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.406  -8.881   4.308  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.279  -9.029   3.178  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.517  -4.327   4.330  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.165  -3.165   4.752  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.114  -2.080   3.913  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.847  -0.068   1.970  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.743   0.956   1.029  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.407   2.248   1.443  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.341   3.278   0.528  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.452   3.131  -0.513  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.885   3.542  -1.772  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.027   3.450  -2.872  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.722   2.954  -2.723  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.798   2.859  -3.870  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.197   2.377  -5.056  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.225   2.300  -6.156  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.535   1.868  -7.261  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.139   2.761  -5.875  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.140   2.740  -6.849  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.928   2.287  -8.123  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.427   3.189  -6.549  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.721   3.657  -5.267  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.933   4.119  -4.834  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.043   4.064  -5.744  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.913   5.036  -6.777  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.014   5.028  -7.697  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.751   6.084  -8.761  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.627   5.883  -9.960  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.610   7.333  -8.268  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.343   5.318  -6.992  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.451   5.135  -7.880  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.522   4.365  -5.809  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.691   4.752  -5.069  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.297   4.367  -4.902  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.499   3.390  -3.868  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.713   3.679  -4.296  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.427   3.232  -4.599  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.494   3.282  -3.594  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.291   2.575  -1.442  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.148   2.666  -0.341  0.00  0.00           C+0
HETATM   66  H   UNK     0      -2.911   3.667   4.926  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.565   5.259   4.525  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.687   3.986   5.021  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.128   1.689   4.788  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.930   0.140   5.755  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.871  -3.460   8.167  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.218  -6.310   7.019  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.962  -8.022   5.546  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.073  -9.196   7.574  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.209  -6.936   7.851  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.462  -9.981   6.091  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.137 -11.344   7.825  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.333 -10.606   5.227  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.586 -11.990   4.697  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.423  -8.599   3.911  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.940  -9.808   2.691  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.002  -4.342   3.372  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.105  -1.070   1.631  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.929   0.745  -0.021  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.890   3.937  -1.897  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.388   3.788  -3.841  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.199   2.026  -5.264  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.986   2.013  -8.202  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.166   3.171  -7.344  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.122   3.049  -6.160  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.046   4.059  -8.211  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.407   7.873  -9.060  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.386   6.354  -6.634  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.250   5.207  -7.318  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.729   3.349  -6.169  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.666   4.215  -4.250  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.202   5.338  -4.400  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.665   3.361  -3.359  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.932   4.051  -3.297  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.279   2.205  -1.288  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.784   2.386   0.644  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    3    1                                                       
CONECT    3   33    4    2                                                  
CONECT    4    5    3   69                                                  
CONECT    5   31    4    6                                                  
CONECT    6    7   30    5                                                  
CONECT    7    8    6   70                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11   29    8                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   71                                                       
CONECT   13   14   11   72                                                  
CONECT   14   13   28   15                                                  
CONECT   15   16   14                                                       
CONECT   16   26   17   15   73                                             
CONECT   17   16   18                                                       
CONECT   18   17   22   19   74                                             
CONECT   19   21   20   18                                                  
CONECT   20   19                                                            
CONECT   21   19   75                                                       
CONECT   22   18   24   23   76                                             
CONECT   23   22   77                                                       
CONECT   24   26   22   25   78                                             
CONECT   25   24   79                                                       
CONECT   26   24   16   27   80                                             
CONECT   27   26   81                                                       
CONECT   28   29   14   82                                                  
CONECT   29   28   10   30                                                  
CONECT   30   29    6                                                       
CONECT   31    5   32   83                                                  
CONECT   32   31   33   84                                                  
CONECT   33   32    3   34                                                  
CONECT   34   35   33                                                       
CONECT   35   34   36   65                                                  
CONECT   36   35   37   85                                                  
CONECT   37   36   38   86                                                  
CONECT   38   39   37   64                                                  
CONECT   39   40   63   38                                                  
CONECT   40   39   41   87                                                  
CONECT   41   40   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41   62   44                                                  
CONECT   44   43   46   45                                                  
CONECT   45   44   88                                                       
CONECT   46   44   47   89                                                  
CONECT   47   46   61   48                                                  
CONECT   48   49   47                                                       
CONECT   49   48   59   50   90                                             
CONECT   50   49   51                                                       
CONECT   51   50   55   52   91                                             
CONECT   52   54   53   51                                                  
CONECT   53   52                                                            
CONECT   54   52   92                                                       
CONECT   55   51   57   56   93                                             
CONECT   56   55   94                                                       
CONECT   57   59   55   58   95                                             
CONECT   58   57   96                                                       
CONECT   59   60   57   49   97                                             
CONECT   60   59   98                                                       
CONECT   61   47   62   99                                                  
CONECT   62   63   43   61                                                  
CONECT   63   62   39                                                       
CONECT   64   38   65  100                                                  
CONECT   65   64   35  101                                                  
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    4                                                            
CONECT   70    7                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   40                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   49                                                            
CONECT   91   51                                                            
CONECT   92   54                                                            
CONECT   93   55                                                            
CONECT   94   56                                                            
CONECT   95   57                                                            
CONECT   96   58                                                            
CONECT   97   59                                                            
CONECT   98   60                                                            
CONECT   99   61                                                            
CONECT  100   64                                                            
CONECT  101   65                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  216    0
END

RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
   -3.7614    4.1844    4.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    3.8370    3.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    2.5365    2.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    1.4999    3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    0.1914    3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -0.9094    4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -0.7664    5.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.9052    6.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854   -1.8280    7.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -3.1444    5.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -4.2869    6.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568   -4.3372    7.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -5.4506    6.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -5.4766    5.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -6.5389    4.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -7.7988    5.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0941   -7.7477    6.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -8.9845    7.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1453   -8.7824    8.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -9.6935    9.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -7.4850    8.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230  -10.1309    6.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6383  -11.4006    6.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224  -10.2260    5.0262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7189  -11.1894    4.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -8.8812    4.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2788   -9.0289    3.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -4.3271    4.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -3.1651    4.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -2.0798    3.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.0684    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    0.9556    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    2.2476    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    3.2781    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    3.1313   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    3.5421   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    3.4497   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.9538   -2.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.8591   -3.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    2.3775   -5.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    2.2995   -6.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.8684   -7.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    2.7613   -5.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    2.7396   -6.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    2.2870   -8.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    3.1893   -6.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    3.6571   -5.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    4.1191   -4.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    4.0636   -5.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9131    5.0357   -6.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    5.0282   -7.6969 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7510    6.0837   -8.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    5.8829   -9.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104    7.3334   -8.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    5.3183   -6.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4514    5.1348   -7.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.3653   -5.8089 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6914    4.7521   -5.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    4.3672   -4.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4987    3.3900   -3.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    3.6787   -4.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    3.2320   -4.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₆O₂₂

Average Mass

904.7390 Da

Monoisotopic Mass

904.16982 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-[(2-{4-[4-(7-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-methoxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[(2-{4-[4-(7-{[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxochromen-2-yl)phenoxy]-3-methoxyphenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1([H])O[C@]([H])(OC2=C([H])C3=C(C(=O)C([H])=C(O3)C3=C([H])C([H])=C(OC4=C(OC([H])([H])[H])C([H])=C(C([H])=C4[H])C4=C([H])C(=O)C5=C(O[H])C([H])=C(O[C@]6([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5O4)C([H])=C3[H])C(O[H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C43H36O22/c1-58-27-8-16(26-14-23(47)31-21(45)10-19(12-29(31)63-26)61-43-37(53)33(49)35(51)39(65-43)41(56)57)4-7-24(27)59-17-5-2-15(3-6-17)25-13-22(46)30-20(44)9-18(11-28(30)62-25)60-42-36(52)32(48)34(50)38(64-42)40(54)55/h2-14,32-39,42-45,48-53H,1H3,(H,54,55)(H,56,57)/t32-,33+,34-,35+,36+,37-,38-,39+,42+,43-/m1/s1

InChI Key

ZEMIBOKQYNDFEB-JJOBSMNZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Stachys ehrenbergii	JEOL database	Cincinelli, R., et al, Tetrahedron Lett. 52, 5972 (2011)

Chemical Taxonomy

Classification

Not classified

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	2.63	ALOGPS
logP	1.49	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.44	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	344.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	212.54 m³·mol⁻¹	ChemAxon
Polarizability	89.91 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Cincinelli, R., et al. (2011). Cincinelli, R., et al, Tetrahedron Lett. 52, 5972 (2011). Tetrahedron Lett.

Showing NP-Card for chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O- (NP0041011)

MOL for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

3D MOL for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

3D SDF for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

3D-SDF for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

PDB for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

3D PDB for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

SMILES for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

INCHI for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

Structure for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)

3D Structure for NP0041011 (chrysoeriol-7-O-beta-D-glucuronopyranoside-(4'-O-)