NP-MRD: Showing NP-Card for caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside (NP0040908)

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Record Information

Version

2.0

Created at

2021-06-20 22:56:56 UTC

Updated at

2021-06-30 00:15:07 UTC

NP-MRD ID

NP0040908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

J3.548.282B 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. caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside is found in Carya illinoinensis (Wangenh) K. Koch (Juglandaceae). caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside was first documented in 2011 (Abdallah, H. M., et al.). Based on a literature review very few articles have been published on J3.548.282B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100563D          

 62 65  0  0  0  0            999 V2000
    2.2565    6.1971   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    5.5918   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    4.2948   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    3.5439   -1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    2.2127   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.4074   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.8430   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.0016   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0370   -1.5108    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
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M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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    3.3513    5.5918   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100563D          

 62 65  0  0  0  0            999 V2000
    2.2565    6.1971   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    5.5918   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    4.2948   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9591    2.2127   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.4074   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.8430   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.0016   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0370   -1.5108    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9023   -2.7100    2.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3888    6.2935   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2610    5.2943   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
  8  7  1  0  0  0  0
 27 28  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
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 12 21  1  0  0  0  0
  4  3  2  0  0  0  0
 21 19  1  0  0  0  0
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 19 17  1  0  0  0  0
 35 34  2  0  0  0  0
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  3  2  1  0  0  0  0
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  1 37  1  0  0  0  0
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  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O12/c1-31-13-6-10(4-5-12(13)26)22-23(33-3)19(28)17-14(32-2)7-11(8-15(17)35-22)34-24-21(30)20(29)18(27)16(9-25)36-24/h4-8,16,18,20-21,24-27,29-30H,9H2,1-3H3/t16-,18-,20+,21-,24-/m1/s1

> <INCHI_KEY>
HLJDTSHVHYSVGJ-FKYCOBHJSA-N

> <FORMULA>
C24H26O12

> <MOLECULAR_WEIGHT>
506.46

> <EXACT_MASS>
506.142426277

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.073592643343915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.35715312800000015

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200400245819916

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.026716416626567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586716

> <JCHEM_POLAR_SURFACE_AREA>
173.6

> <JCHEM_REFRACTIVITY>
122.72239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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    4.2973    3.7064   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1575    1.9676   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    5.2943   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 19 20  1  0
 21 22  1  0
  8  7  1  0
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 15 16  1  0
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  8  9  2  0
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  2  1  1  0
 14 15  1  0
 12 11  1  0
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 17 47  1  1
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  1 37  1  0
  1 38  1  0
  1 39  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       2.256   6.197  -2.746  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.351   5.592  -2.067  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.176   4.295  -1.656  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.005   3.544  -1.774  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.959   2.213  -1.319  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.722   1.407  -1.421  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.358   0.843  -0.212  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.719  -0.002  -0.176  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.977  -0.614   1.054  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.037  -1.511   1.195  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.170  -2.045   2.446  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.197  -3.026   2.657  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.499  -2.436   2.594  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.543  -3.392   2.817  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.902  -2.710   2.607  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.972  -3.648   2.604  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.430  -3.975   4.235  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.445  -4.955   4.476  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.051  -4.608   4.413  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.914  -5.052   5.772  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.949  -3.609   4.064  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.683  -4.284   4.151  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.842  -1.782   0.092  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.597  -1.147  -1.135  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.392  -1.511  -2.190  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.577  -0.713  -2.224  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.524  -0.259  -1.281  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.207   0.434  -2.548  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.949   0.378  -3.521  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.056   1.238  -2.579  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.490   1.839  -3.754  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.484   0.971  -4.885  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.102   1.654  -0.723  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.273   2.400  -0.596  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.297   3.706  -1.063  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.458   4.418  -0.928  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.002   5.646  -3.657  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.563   7.205  -3.041  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.389   6.293  -2.085  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.110   3.971  -2.217  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.341  -0.391   1.908  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.091  -3.825   1.911  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.462  -4.201   2.079  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.091  -1.961   3.384  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.914  -2.180   1.648  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.818  -4.262   3.354  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.564  -3.184   4.984  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.172  -5.402   5.306  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.963  -5.512   3.797  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.971  -5.299   5.868  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.924  -2.807   4.813  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.011  -3.637   3.859  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.673  -2.478   0.144  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.351   0.358  -2.187  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.094  -0.920  -3.166  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.247  -0.986  -1.401  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.491   0.990  -5.379  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.769  -0.054  -4.621  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.221   1.351  -5.599  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.088   0.630  -0.356  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.157   1.968  -0.139  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.261   5.294  -1.313  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    4   35    2                                                  
CONECT    4    5    3   40                                                  
CONECT    5    6    4   33                                                  
CONECT    6   30    7    5                                                  
CONECT    7    8    6                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10   41                                                  
CONECT   10   23   11    9                                                  
CONECT   11   10   12                                                       
CONECT   12   13   21   11   42                                             
CONECT   13   12   14                                                       
CONECT   14   17   13   15   43                                             
CONECT   15   16   14   44   45                                             
CONECT   16   15   46                                                       
CONECT   17   18   19   14   47                                             
CONECT   18   17   48                                                       
CONECT   19   20   21   17   49                                             
CONECT   20   19   50                                                       
CONECT   21   22   12   19   51                                             
CONECT   22   21   52                                                       
CONECT   23   10   24   53                                                  
CONECT   24   25   23   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   54   55   56                                             
CONECT   27   28   24    8                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28    6   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   57   58   59                                             
CONECT   33   34    5   60                                                  
CONECT   34   35   33   61                                                  
CONECT   35    3   34   36                                                  
CONECT   36   35   62                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    9                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   32                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   36                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
    2.2565    6.1971   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    5.5918   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    4.2948   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    3.5439   -1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    2.2127   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.4074   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.8430   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.0016   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.6137    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -1.5108    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.0448    2.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -3.0258    2.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4993   -2.4358    2.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -3.3917    2.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9023   -2.7100    2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9724   -3.6482    2.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -3.9746    4.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4448   -4.9555    4.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -4.6082    4.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9141   -5.0516    5.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -3.6089    4.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6832   -4.2836    4.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -1.7822    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -1.1467   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -1.5109   -2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772   -0.7133   -2.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -0.2589   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.4341   -2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.3779   -3.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    1.2383   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.8385   -3.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    0.9708   -4.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    1.6535   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    2.3996   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    3.7064   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    4.4183   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    5.6462   -3.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    7.2051   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    6.2935   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    3.9709   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.3911    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -3.8249    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -4.2013    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908   -1.9606    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138   -2.1799    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8178   -4.2619    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641   -3.1835    4.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721   -5.4025    5.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -5.5120    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -5.2988    5.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -2.8069    4.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -3.6370    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -2.4776    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    0.3582   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -0.9204   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -0.9856   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    0.9900   -5.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -0.0537   -4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.3509   -5.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.6295   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    1.9676   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    5.2943   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 17 18  1  0
 19 20  1  0
 21 22  1  0
  8  7  1  0
 27 28  1  0
 28 30  1  0
 30  6  2  0
  6  7  1  0
  6  5  1  0
 15 16  1  0
  5  4  1  0
 12 21  1  0
  4  3  2  0
 21 19  1  0
  3 35  1  0
 19 17  1  0
 35 34  2  0
 10 23  2  0
 34 33  1  0
 33  5  2  0
 17 14  1  0
 24 25  1  0
 23 24  1  0
 35 36  1  0
 24 27  2  0
 28 29  2  0
 30 31  1  0
 10 11  1  0
 14 13  1  0
 31 32  1  0
  8  9  2  0
  3  2  1  0
  9 10  1  0
 25 26  1  0
  8 27  1  0
  2  1  1  0
 14 15  1  0
 12 11  1  0
 12 42  1  6
 17 47  1  1
 18 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  1
 22 52  1  0
 15 44  1  0
 15 45  1  0
 14 43  1  6
 16 46  1  0
 23 53  1  0
  9 41  1  0
  4 40  1  0
 34 61  1  0
 33 60  1  0
 36 62  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₁₂

Average Mass

506.4600 Da

Monoisotopic Mass

506.14243 Da

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C24H26O12/c1-31-13-6-10(4-5-12(13)26)22-23(33-3)19(28)17-14(32-2)7-11(8-15(17)35-22)34-24-21(30)20(29)18(27)16(9-25)36-24/h4-8,16,18,20-21,24-27,29-30H,9H2,1-3H3/t16-,18-,20+,21-,24-/m1/s1

InChI Key

HLJDTSHVHYSVGJ-FKYCOBHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Carya illinoinensis	JEOL database	Abdallah, H. M., et al, Phyto. Lett. 4, 337 (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	0.79	ALOGPS
logP	-0.36	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.72 m³·mol⁻¹	ChemAxon
Polarizability	51.07 Å³	ChemAxon
Number of Rings	4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132520409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abdallah, H. M., et al. (2011). Abdallah, H. M., et al, Phyto. Lett. 4, 337 (2011). Phyto. Lett..

Showing NP-Card for caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside (NP0040908)

MOL for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

3D MOL for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

3D SDF for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

3D-SDF for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

PDB for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

3D PDB for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

SMILES for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

INCHI for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

Structure for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)

3D Structure for NP0040908 (caryatin-3'-methyl ether-7-O-beta-D-glucopyranoside)