NP-MRD: Showing NP-Card for rhyncoside A (NP0024878)

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Record Information

Version

2.0

Created at

2021-06-19 17:08:42 UTC

Updated at

2021-06-29 23:49:28 UTC

NP-MRD ID

NP0024878

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rhyncoside A

Provided By

JEOL Database JEOL Logo

Description

rhyncoside A is found in Bruguiera sexangula var.rhynchopetala and Bruguiera sexangula var. rhynchopetala. rhyncoside A was first documented in 2007 (Bao, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119083D          

 56 58  0  0  0  0            999 V2000
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   -1.5470   -5.2741   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.5393   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -3.5602    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.9215    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.8468    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    0.0966    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.3306    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.5329    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -0.8939    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -3.9287    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.9761    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -4.6624   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -4.0510   -4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.7582   -4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.4932   -6.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -3.1271   -4.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.9691   -4.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -2.9504   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -2.0762    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.2767    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  7 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 17 19  1  0  0  0  0
 19 12  1  0  0  0  0
 27  5  2  0  0  0  0
 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  2  0  0  0  0
 14 17  1  0  0  0  0
  3 29  1  0  0  0  0
 14 15  1  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
 29 30  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 17 44  1  6  0  0  0
 19 46  1  1  0  0  0
 12 39  1  1  0  0  0
 14 40  1  6  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 18 45  1  0  0  0  0
 20 47  1  0  0  0  0
 16 43  1  0  0  0  0
  7 35  1  1  0  0  0
 21 48  1  6  0  0  0
 22 49  1  0  0  0  0
 23 50  1  1  0  0  0
 24 51  1  0  0  0  0
 25 52  1  6  0  0  0
 26 53  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  9 36  1  1  0  0  0
 27 54  1  0  0  0  0
  4 34  1  0  0  0  0
 28 55  1  0  0  0  0
 30 56  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024878

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O12/c1-26-9-4-7(2-3-8(9)20)28-18-16(25)14(23)13(22)11(30-18)6-27-17-15(24)12(21)10(5-19)29-17/h2-4,10-25H,5-6H2,1H3/t10-,11+,12+,13+,14-,15+,16+,17+,18+/m0/s1

> <INCHI_KEY>
HBDPPXYSTUTNOM-BODKRKHHSA-N

> <FORMULA>
C18H26O12

> <MOLECULAR_WEIGHT>
434.394

> <EXACT_MASS>
434.142426277

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.038314298200426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxy-3-methoxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.2001248899999997

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.943485547628255

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.259868468176942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
95.07820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxy-3-methoxyphenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
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   -2.3410   -2.4324    3.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -3.7163   -3.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6476   -3.9393   -3.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -2.6493   -4.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2368   -3.1432   -5.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -2.2811   -4.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1733   -1.2043   -5.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.9173   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.4310    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.1166    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    0.3149    2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    3.1039   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    2.3784   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5470   -5.2741   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.5393   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -3.5602    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.9215    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.8468    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9574    0.3306    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.5329    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -0.8939    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -3.9287    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.9761    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -4.6624   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -4.0510   -4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.7582   -4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.4932   -6.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -3.1271   -4.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.9691   -4.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -2.9504   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -2.0762    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.2767    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  7 25  1  0
 25 23  1  0
 23 21  1  0
 21  9  1  0
  9  8  1  0
  8  7  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 10 11  1  0
 17 19  1  0
 19 12  1  0
 27  5  2  0
 12 13  1  0
  5  4  1  0
 13 14  1  0
  4  3  2  0
 14 17  1  0
  3 29  1  0
 14 15  1  0
 29 28  2  0
 28 27  1  0
  5  6  1  0
 17 18  1  0
 29 30  1  0
 19 20  1  0
  3  2  1  0
 12 11  1  0
  2  1  1  0
  9 10  1  0
  7  6  1  0
 17 44  1  6
 19 46  1  1
 12 39  1  1
 14 40  1  6
 15 41  1  0
 15 42  1  0
 18 45  1  0
 20 47  1  0
 16 43  1  0
  7 35  1  1
 21 48  1  6
 22 49  1  0
 23 50  1  1
 24 51  1  0
 25 52  1  6
 26 53  1  0
 10 37  1  0
 10 38  1  0
  9 36  1  1
 27 54  1  0
  4 34  1  0
 28 55  1  0
 30 56  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
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       0.826   2.844  -0.286  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.662   2.009   0.509  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.893   0.745   0.032  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.533   0.259  -1.224  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.781  -1.082  -1.535  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.385  -1.601  -2.740  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.030  -1.898  -2.727  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.335  -2.987  -1.850  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.749  -3.260  -1.797  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.022  -4.340  -0.733  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.437  -4.035   0.538  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.218  -3.169   1.360  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.284  -1.848   0.798  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.143  -1.107   1.300  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.644   0.230   1.841  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.287   0.951   0.783  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.417  -1.998   2.309  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.105  -1.323   3.450  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.494  -2.998   2.698  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.341  -2.432   3.707  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.237  -3.716  -3.180  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.648  -3.939  -3.184  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.893  -2.649  -4.224  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.237  -3.143  -5.529  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.411  -2.281  -4.169  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.173  -1.204  -5.091  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.459  -1.917  -0.647  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.836  -1.431   0.602  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.531  -0.117   0.934  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.827   0.315   2.199  0.00  0.00           O+0
HETATM   31  H   UNK     0       1.319   3.104  -1.228  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.148   2.378  -0.466  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.656   3.771   0.269  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.043   0.886  -1.960  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.585  -0.998  -2.428  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.273  -2.342  -1.512  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.547  -5.274  -1.052  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.094  -4.539  -0.620  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.233  -3.560   1.489  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.508  -0.922   0.433  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.821   0.847   2.213  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.381   0.097   2.638  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.957   0.331   0.433  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.402  -2.533   1.815  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.939  -0.894   3.169  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.071  -3.929   3.090  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.727  -1.976   4.319  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.757  -4.662  -3.461  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.887  -4.051  -4.128  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.515  -1.758  -4.074  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.860  -2.493  -6.156  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.196  -3.127  -4.516  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.770  -0.969  -4.989  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.662  -2.950  -0.916  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.341  -2.076   1.315  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.643   1.277   2.187  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4   29    2                                                  
CONECT    4    5    3   34                                                  
CONECT    5   27    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7   25    8    6   35                                             
CONECT    8    9    7                                                       
CONECT    9   21    8   10   36                                             
CONECT   10   11    9   37   38                                             
CONECT   11   10   12                                                       
CONECT   12   19   13   11   39                                             
CONECT   13   12   14                                                       
CONECT   14   13   17   15   40                                             
CONECT   15   16   14   41   42                                             
CONECT   16   15   43                                                       
CONECT   17   19   14   18   44                                             
CONECT   18   17   45                                                       
CONECT   19   17   12   20   46                                             
CONECT   20   19   47                                                       
CONECT   21   23    9   22   48                                             
CONECT   22   21   49                                                       
CONECT   23   25   21   24   50                                             
CONECT   24   23   51                                                       
CONECT   25    7   23   26   52                                             
CONECT   26   25   53                                                       
CONECT   27    5   28   54                                                  
CONECT   28   29   27   55                                                  
CONECT   29    3   28   30                                                  
CONECT   30   29   56                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
    0.8259    2.8440   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.0091    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    0.7451    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.2591   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -1.0822   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.6012   -2.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3352   -2.9871   -1.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4370   -4.0354    0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -3.1688    1.3602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8483    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6438    0.2301    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    0.9506    0.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.9979    2.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1045   -1.3229    3.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.9983    2.6984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3410   -2.4324    3.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -3.7163   -3.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6476   -3.9393   -3.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -2.6493   -4.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2368   -3.1432   -5.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -2.2811   -4.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1733   -1.2043   -5.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.9173   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.4310    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.1166    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    0.3149    2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    3.1039   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    2.3784   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    3.7714    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    0.8858   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.9979   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -2.3417   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -5.2741   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.5393   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -3.5602    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.9215    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.8468    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    0.0966    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.3306    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.5329    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -0.8939    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -3.9287    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.9761    4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -4.6624   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -4.0510   -4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.7582   -4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.4932   -6.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -3.1271   -4.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.9691   -4.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -2.9504   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -2.0762    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.2767    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  7 25  1  0
 25 23  1  0
 23 21  1  0
 21  9  1  0
  9  8  1  0
  8  7  1  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 10 11  1  0
 17 19  1  0
 19 12  1  0
 27  5  2  0
 12 13  1  0
  5  4  1  0
 13 14  1  0
  4  3  2  0
 14 17  1  0
  3 29  1  0
 14 15  1  0
 29 28  2  0
 28 27  1  0
  5  6  1  0
 17 18  1  0
 29 30  1  0
 19 20  1  0
  3  2  1  0
 12 11  1  0
  2  1  1  0
  9 10  1  0
  7  6  1  0
 17 44  1  6
 19 46  1  1
 12 39  1  1
 14 40  1  6
 15 41  1  0
 15 42  1  0
 18 45  1  0
 20 47  1  0
 16 43  1  0
  7 35  1  1
 21 48  1  6
 22 49  1  0
 23 50  1  1
 24 51  1  0
 25 52  1  6
 26 53  1  0
 10 37  1  0
 10 38  1  0
  9 36  1  1
 27 54  1  0
  4 34  1  0
 28 55  1  0
 30 56  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₁₂

Average Mass

434.3940 Da

Monoisotopic Mass

434.14243 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxy-3-methoxyphenoxy)oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6S)-2-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxy-3-methoxyphenoxy)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H26O12/c1-26-9-4-7(2-3-8(9)20)28-18-16(25)14(23)13(22)11(30-18)6-27-17-15(24)12(21)10(5-19)29-17/h2-4,10-25H,5-6H2,1H3/t10-,11+,12+,13+,14-,15+,16+,17+,18+/m0/s1

InChI Key

HBDPPXYSTUTNOM-BODKRKHHSA-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
Bruguiera sexangula var.rhynchopetala	Plant	KNApSAcK
Bruguiera x rhynchopetala	JEOL database	Bao, S., et al, Chem. Pharm. Bull. 55, 1175 (2007)

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	-1.5	ALOGPS
logP	-2.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.08 m³·mol⁻¹	ChemAxon
Polarizability	40.04 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

Bao, S., et al. (2007). Bao, S., et al, Chem. Pharm. Bull. 55, 1175 (2007). Chem. Pharm. Bull..

Showing NP-Card for rhyncoside A (NP0024878)

MOL for NP0024878 (rhyncoside A)

3D MOL for NP0024878 (rhyncoside A)

3D SDF for NP0024878 (rhyncoside A)

3D-SDF for NP0024878 (rhyncoside A)

PDB for NP0024878 (rhyncoside A)

3D PDB for NP0024878 (rhyncoside A)

SMILES for NP0024878 (rhyncoside A)

INCHI for NP0024878 (rhyncoside A)

Structure for NP0024878 (rhyncoside A)

3D Structure for NP0024878 (rhyncoside A)