NP-MRD: Showing NP-Card for (1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+ (NP0027883)

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Record Information

Version

2.0

Created at

2021-06-19 19:55:14 UTC

Updated at

2021-06-29 23:54:17 UTC

NP-MRD ID

NP0027883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+

Provided By

JEOL Database JEOL Logo

Description

(1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+ is found in Symplocos caudata Wall. (1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+ was first documented in 2005 (Jlang, JS., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121553D          

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     RDKit          3D

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M  END


  Mrv1652306192121553D          

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    3.9612   -0.2148   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0027883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O11/c1-31-16-7-11(3-5-14(16)26)13(9-24)19(27)12-4-6-15(17(8-12)32-2)33-23-22(30)21(29)20(28)18(10-25)34-23/h3-8,13,18-30H,9-10H2,1-2H3/t13-,18-,19+,20-,21+,22-,23-/m0/s1

> <INCHI_KEY>
SUJSUXUCROGYLL-WSVAYGANSA-N

> <FORMULA>
C23H30O11

> <MOLECULAR_WEIGHT>
482.482

> <EXACT_MASS>
482.178811786

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.25180273842291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{4-[(1S,2R)-1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.9418928903333332

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196026597560707

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.996148477368436

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6681674071582036

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
117.24580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{4-[(1S,2R)-1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.053  -2.603   2.138  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.876  -2.641   2.937  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.236  -1.446   3.141  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.625  -0.205   2.635  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.869   0.954   2.906  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.259   2.314   2.333  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.700   2.685   2.730  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.912   4.089   2.577  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.062   2.445   0.794  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.862   1.505   0.069  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.610   2.340   0.355  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.140   3.505   0.136  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.477   3.422  -0.248  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.070   2.172  -0.415  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.396   2.128  -0.756  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.555   1.937  -2.173  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.815   3.205  -2.789  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.039   3.089  -4.208  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.210   4.508  -4.760  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.057   5.288  -4.430  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.273   2.225  -4.489  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.477   2.054  -5.892  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.092   0.854  -3.838  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.298   0.091  -4.010  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.755   0.986  -2.355  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.494  -0.334  -1.846  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.358   0.992  -0.167  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.055  -0.179  -0.317  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.456  -1.347   0.239  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.012   1.086   0.193  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.717   0.842   3.703  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.324  -0.394   4.214  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.083  -1.520   3.928  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.670  -2.723   4.434  0.00  0.00           O+0
HETATM   35  H   UNK     0      -3.827  -2.269   1.120  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.825  -1.979   2.600  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.444  -3.623   2.073  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.506  -0.113   2.006  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.606   3.069   2.795  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.440   2.164   2.115  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.906   2.433   3.777  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.518   4.528   3.351  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.430   3.431   0.484  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.576   1.558  -0.860  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.312   4.487   0.266  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.058   4.325  -0.413  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.656   1.489  -2.622  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.140   2.654  -4.664  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.323   4.509  -5.848  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.076   5.005  -4.312  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.910   5.138  -3.476  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.175   2.701  -4.084  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.158   1.355  -5.969  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.310   0.287  -4.360  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.189  -0.687  -3.425  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.626   1.361  -1.805  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.961  -0.215  -1.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.207  -1.205   1.296  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.577  -1.648  -0.339  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.188  -2.158   0.176  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.580   0.192   0.368  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.106   1.716   3.922  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.570  -0.480   4.825  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.346  -3.363   4.138  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    2   33    4                                                  
CONECT    4    5    3   38                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7    9   39                                             
CONECT    7    6    8   40   41                                             
CONECT    8    7   42                                                       
CONECT    9    6   11   10   43                                             
CONECT   10    9   44                                                       
CONECT   11    9   30   12                                                  
CONECT   12   13   11   45                                                  
CONECT   13   14   12   46                                                  
CONECT   14   27   13   15                                                  
CONECT   15   16   14                                                       
CONECT   16   15   25   17   47                                             
CONECT   17   16   18                                                       
CONECT   18   21   17   19   48                                             
CONECT   19   20   18   49   50                                             
CONECT   20   19   51                                                       
CONECT   21   18   23   22   52                                             
CONECT   22   21   53                                                       
CONECT   23   24   21   25   54                                             
CONECT   24   23   55                                                       
CONECT   25   26   23   16   56                                             
CONECT   26   25   57                                                       
CONECT   27   30   14   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   58   59   60                                             
CONECT   30   11   27   61                                                  
CONECT   31    5   32   62                                                  
CONECT   32   31   33   63                                                  
CONECT   33   34   32    3                                                  
CONECT   34   33   64                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   34                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
   -4.0528   -2.6035    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -2.6411    2.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -1.4455    3.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -0.2045    2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.9537    2.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.3143    2.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6995    2.6852    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    4.0887    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.4446    0.7944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8623    1.5047    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    2.3395    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    3.5050    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    3.4217   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    2.1720   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    2.1284   -0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    1.9371   -2.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8147    3.2047   -2.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    3.0890   -4.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2098    4.5075   -4.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    5.2876   -4.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    2.2253   -4.4885 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4766    2.0544   -5.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    0.8535   -3.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2977    0.0910   -4.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    0.9858   -2.3551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4936   -0.3335   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    0.9918   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.1794   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -1.3473    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.0858    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.8423    3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238   -0.3936    4.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.5196    3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.7227    4.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -2.2687    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -1.9791    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445   -3.6232    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.1129    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    3.0694    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401    2.1642    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.4329    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    4.5276    3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    3.4310    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.5580   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    4.4870    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    4.3251   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    1.4887   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    2.6543   -4.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230    4.5087   -5.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    5.0050   -4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    5.1376   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    2.7015   -4.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    1.3550   -5.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    0.2866   -4.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -0.6873   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    1.3613   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -0.2148   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.2049    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.6477   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.1580    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.1918    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.7162    3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.4796    4.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -3.3633    4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
 18 21  1  0
  5  6  1  0
  6  7  1  0
 16 15  1  0
  6  9  1  0
  9 11  1  0
 25 26  1  0
 11 30  2  0
 23 24  1  0
 30 27  1  0
 27 14  2  0
 21 23  1  0
 14 13  1  0
  5 31  1  0
 13 12  2  0
 12 11  1  0
 23 25  1  0
  7  8  1  0
 31 32  2  0
 27 28  1  0
 14 15  1  0
 25 16  1  0
 33 34  1  0
 32 33  1  0
  3  2  1  0
 16 17  1  0
  9 10  1  0
 33  3  2  0
 19 20  1  0
 17 18  1  0
 28 29  1  0
  3  4  1  0
  2  1  1  0
 21 22  1  0
 18 19  1  0
 22 53  1  0
 21 52  1  1
 16 47  1  6
 19 49  1  0
 19 50  1  0
 18 48  1  6
 25 56  1  1
 26 57  1  0
 23 54  1  6
 24 55  1  0
 31 62  1  0
 32 63  1  0
  4 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  9 43  1  6
 30 61  1  0
 13 46  1  0
 12 45  1  0
  8 42  1  0
 34 64  1  0
 10 44  1  0
 20 51  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₁₁

Average Mass

482.4820 Da

Monoisotopic Mass

482.17881 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-{4-[(1S,2R)-1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3S,4R,5R,6S)-2-{4-[(1S,2R)-1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C23H30O11/c1-31-16-7-11(3-5-14(16)26)13(9-24)19(27)12-4-6-15(17(8-12)32-2)33-23-22(30)21(29)20(28)18(10-25)34-23/h3-8,13,18-30H,9-10H2,1-2H3/t13-,18-,19+,20-,21+,22-,23-/m0/s1

InChI Key

SUJSUXUCROGYLL-WSVAYGANSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Symplocos caudata	JEOL database	Jlang, JS., et al, Chem. Pharm. Bull. 53, 110 (2005)

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	-0.08	ALOGPS
logP	-0.94	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.25 m³·mol⁻¹	ChemAxon
Polarizability	48.25 Å³	ChemAxon
Number of Rings	3	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

Jlang, JS., et al. (2005). Jlang, JS., et al, Chem. Pharm. Bull. 53, 110 (2005). Chem. Pharm. Bull..

Showing NP-Card for (1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+ (NP0027883)

MOL for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

3D MOL for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

3D SDF for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

3D-SDF for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

PDB for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

3D PDB for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

SMILES for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

INCHI for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

Structure for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)

3D Structure for NP0027883 ((1S,2R)-1-(4'-O-beta-D-glucopyranosyl-3'-methoxyphenyl)-2-(4''-hydroxy-3'+)