NP-MRD: Showing NP-Card for 2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+ (NP0043029)

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Record Information

Version

2.0

Created at

2021-06-21 00:32:43 UTC

Updated at

2021-06-30 00:18:28 UTC

NP-MRD ID

NP0043029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092704 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+ is found in Disporum viridescens. 2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+ was first documented in 2013 (Cho, N., et al.). Based on a literature review very few articles have been published on CHEMBL3092704.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102323D          

 75 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.3293    0.9961    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    2.3755   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306212102323D          

 75 78  0  0  0  0            999 V2000
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    0.8279    2.5292    3.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O14/c1-11-18(29)20(31)22(33)26(38-11)40-15-7-5-4-6-13(15)10-37-25(35)17-16(9-8-14(28)24(17)36-3)41-27-23(34)21(32)19(30)12(2)39-27/h4-9,11-12,18-23,26-34H,10H2,1-3H3/t11-,12-,18-,19-,20+,21+,22+,23+,26-,27-/m0/s1

> <INCHI_KEY>
FQNZBWAGSCRTKN-PMQWOQERSA-N

> <FORMULA>
C27H34O14

> <MOLECULAR_WEIGHT>
582.555

> <EXACT_MASS>
582.194855775

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.646244243736966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2-methoxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.19051241333333452

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.917335519665825

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.101953311900774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003607676483

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
136.3032

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2-methoxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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   -4.8324    1.7369   -3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -5.329   0.996   0.234  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.028   2.376  -0.003  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.054   2.814   0.860  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.467   3.574   1.958  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.789   3.874   2.137  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.554   4.044   2.896  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.197   3.767   2.731  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.769   3.024   1.627  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.427   2.817   1.438  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.114   1.857   2.367  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.828   2.529   3.403  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.356   1.648   4.409  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.328   1.455   5.520  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.853   0.301   3.847  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.962  -0.182   4.610  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.262   0.487   2.386  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.826  -0.738   1.887  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.049   0.920   1.561  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.324  -0.269   1.181  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.691   2.573   0.669  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.194   1.805  -0.481  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.452   0.842  -0.355  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.646   2.345  -1.634  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.190   1.688  -2.825  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.067   0.502  -3.155  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.429   0.726  -3.424  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.277  -0.334  -3.735  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.773  -1.630  -3.776  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.422  -1.867  -3.510  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.559  -0.810  -3.205  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.229  -0.955  -2.913  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.581  -2.185  -3.261  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.919  -3.262  -2.370  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.458  -3.069  -1.029  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.964  -4.248  -0.205  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.074  -2.967  -1.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.598  -2.767   0.319  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.500  -1.784  -1.876  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.938  -1.734  -1.938  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.944  -1.932  -3.293  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.634  -3.012  -3.948  0.00  0.00           O+0
HETATM   42  H   UNK     0      -5.626   0.830   1.276  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.175   0.726  -0.406  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.487   0.349  -0.028  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.245   3.578   1.326  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.897   4.633   3.742  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.475   4.150   3.449  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.697   1.262   2.813  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.206   2.182   4.852  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.002   2.426   5.909  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.570   0.949   5.150  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.742   0.868   6.345  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.075  -0.470   3.915  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.427  -0.807   4.016  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.055   1.242   2.328  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.088  -1.215   1.436  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.391   1.381   0.627  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.361   0.030   0.537  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.126   1.440  -2.747  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.263   2.415  -3.644  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.832   1.737  -3.385  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.328  -0.150  -3.942  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.431  -2.462  -4.012  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.077  -2.897  -3.534  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.882  -2.494  -4.270  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.913  -2.161  -0.614  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.052  -4.336  -0.297  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.541  -5.191  -0.570  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.716  -4.138   0.854  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.533  -3.885  -1.390  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.494  -3.610   0.797  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.168  -0.839  -1.431  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.230  -1.744  -1.003  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.168  -1.026  -3.869  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.578  -2.870  -3.726  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3   20    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   45                                                       
CONECT    6    7    4   46                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7   20    9                                                  
CONECT    9    8   10                                                       
CONECT   10   18   11    9   48                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13   49                                             
CONECT   13   12   50   51   52                                             
CONECT   14   16   12   15   53                                             
CONECT   15   14   54                                                       
CONECT   16   17   14   18   55                                             
CONECT   17   16   56                                                       
CONECT   18   16   10   19   57                                             
CONECT   19   18   58                                                       
CONECT   20    8    3   21                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   59   60                                             
CONECT   25   24   30   26                                                  
CONECT   26   27   25   61                                                  
CONECT   27   28   26   62                                                  
CONECT   28   29   27   63                                                  
CONECT   29   30   28   64                                                  
CONECT   30   25   29   31                                                  
CONECT   31   32   30                                                       
CONECT   32   31   40   33   65                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35   66                                             
CONECT   35   34   67   68   69                                             
CONECT   36   38   34   37   70                                             
CONECT   37   36   71                                                       
CONECT   38   36   40   39   72                                             
CONECT   39   38   73                                                       
CONECT   40   38   32   41   74                                             
CONECT   41   40   75                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   32                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
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   -2.1971    3.7674    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4217   -1.8671   -3.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9437   -1.9319   -3.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6340   -3.0124   -3.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4866    0.3493   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    3.5777    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    4.6327    3.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    4.1504    3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.2622    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    2.1821    4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4259    5.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    0.9489    5.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    0.8677    6.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -0.4696    3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.8066    4.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    1.2420    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.2151    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.3814    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.0301    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    1.4396   -2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    2.4146   -3.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    1.7369   -3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -0.1504   -3.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308   -2.4624   -4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -2.8968   -3.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -2.4940   -4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -2.1614   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -4.3364   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -5.1908   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -4.1382    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -3.8847   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -3.6098    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.8387   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.7444   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.0265   -3.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -2.8704   -3.7257 H   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

C₂₇H₃₄O₁₄

Average Mass

582.5550 Da

Monoisotopic Mass

582.19486 Da

IUPAC Name

(2-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2-methoxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

Traditional Name

(2-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2-methoxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C27H34O14/c1-11-18(29)20(31)22(33)26(38-11)40-15-7-5-4-6-13(15)10-37-25(35)17-16(9-8-14(28)24(17)36-3)41-27-23(34)21(32)19(30)12(2)39-27/h4-9,11-12,18-23,26-34H,10H2,1-3H3/t11-,12-,18-,19-,20+,21+,22+,23+,26-,27-/m0/s1

InChI Key

FQNZBWAGSCRTKN-PMQWOQERSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Disporum viridescens	JEOL database	Cho, N., et al, J. Nat. Prod. 76, 2291 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
M-hydroxybenzoic acid ester
O-glycosyl compound
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzyloxycarbonyl
Methoxyphenol
Benzoic acid or derivatives
4-alkoxyphenol
Anisole
Phenoxy compound
Benzoyl
Methoxybenzene
Phenol ether
Phenol
Sugar acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.35	ALOGPS
logP	0.19	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	56.65 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

31129907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76309961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cho, N., et al. (2013). Cho, N., et al, J. Nat. Prod. 76, 2291 (2013). J. Nat. Prod..

Showing NP-Card for 2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+ (NP0043029)

MOL for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

3D MOL for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

3D SDF for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

3D-SDF for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

PDB for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

3D PDB for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

SMILES for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

INCHI for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

Structure for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)

3D Structure for NP0043029 (2'-alpha-L-rhamnopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-3-hydrox+)