NP-MRD: Showing NP-Card for tingitanol A (NP0038682)

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Record Information

Version

2.0

Created at

2021-06-20 21:18:20 UTC

Updated at

2021-06-30 00:11:36 UTC

NP-MRD ID

NP0038682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tingitanol A

Provided By

JEOL Database JEOL Logo

Description

tingitanol A is found in Iris tingitana. tingitanol A was first documented in 2009 (Farag, S. F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123183D          

 98104  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123183D          

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 42 43  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
 41 42  1  0  0  0  0
 39 38  1  0  0  0  0
  5 61  1  1  0  0  0
 55 97  1  6  0  0  0
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 53 95  1  1  0  0  0
 54 96  1  0  0  0  0
 51 93  1  6  0  0  0
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  2 58  1  0  0  0  0
  2 59  1  0  0  0  0
  3 60  1  1  0  0  0
  1 57  1  0  0  0  0
  8 62  1  0  0  0  0
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 41 82  1  1  0  0  0
 43 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=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])C3=C2[C@]([H])(C2=C([H])C(O[H])=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])=C2[H])[C@]([H])(O3)C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-13-21(11-24(45)14-25)31-30-20(4-1-18-2-7-22(43)8-3-18)12-26(53-40-37(51)35(49)33(47)29(17-42)56-40)15-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+/t28-,29+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+/m1/s1

> <INCHI_KEY>
LZDBTSVRCPFSKK-RGZVYIOMSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.23508782401166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2S,3S)-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.4243582833333337

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.283250018766712

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.748645644350583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345708841

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
194.32830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2S,3S)-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
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 41 82  1  1
 43 85  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.321   5.785   0.843  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.620   5.305   0.515  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.798   5.174  -1.001  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.996   4.082  -1.470  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.249   3.762  -2.848  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.398   2.692  -3.288  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.609   1.439  -2.784  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.434   1.118  -1.696  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.531  -0.201  -1.212  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.368  -0.519  -0.050  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.278   0.179   1.094  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.989  -0.141   2.339  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.252   0.893   3.248  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.877   0.626   4.469  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.233  -0.677   4.789  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.843  -0.893   5.988  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.969  -1.722   3.911  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.341  -1.453   2.691  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.800  -1.190  -1.866  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.007  -0.865  -2.957  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.109   0.428  -3.426  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.635  -1.928  -3.533  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.436  -3.026  -2.602  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.174  -4.320  -3.354  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.544  -4.334  -4.560  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.804  -5.538  -5.216  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.354  -6.733  -4.669  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.632  -7.885  -5.343  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.355  -6.746  -3.473  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.616  -5.541  -2.816  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.725  -2.667  -1.634  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.450  -3.125  -0.214  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.131  -4.241   0.296  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.876  -4.693   1.588  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.563  -5.788   2.021  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.046  -4.048   2.403  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.709  -2.925   1.913  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.628  -2.322   2.728  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.228  -0.985   3.098  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.626  -0.028   2.110  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.256   1.309   2.471  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.570   2.261   1.307  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.068   3.575   1.545  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.992   1.729   3.753  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.628   3.056   4.150  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.649   0.745   4.872  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.417   1.082   6.038  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.944  -0.688   4.433  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.529  -1.581   5.479  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.491  -2.482   0.608  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.949   4.979  -3.754  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.370   4.747  -5.109  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.667   6.227  -3.241  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.235   7.369  -4.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.396   6.449  -1.753  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.140   7.593  -1.324  0.00  0.00           O+0
HETATM   57  H   UNK     0       0.267   4.993   0.829  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.346   6.014   0.926  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.766   4.340   1.013  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.856   4.937  -1.177  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.297   3.459  -2.983  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.004   1.891  -1.191  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.013  -1.386  -0.146  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.617   1.041   1.148  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.979   1.920   3.014  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.085   1.434   5.165  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.083  -1.831   6.051  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.235  -2.745   4.155  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.120  -2.285   2.027  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.746   0.653  -4.274  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.392  -3.126  -2.070  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.903  -3.405  -4.999  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.356  -5.542  -6.152  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.237  -8.629  -4.859  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.708  -7.675  -3.038  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.167  -5.560  -1.878  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.675  -3.092  -1.985  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.858  -4.773  -0.316  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.239  -6.034   2.903  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.251  -4.397   3.408  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.139  -0.952   3.247  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.174   1.356   2.649  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.650   2.323   1.131  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.119   1.888   0.381  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.296   3.792   2.479  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.077   1.728   3.588  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.972   3.148   5.064  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.598   0.852   5.169  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.278   0.338   6.659  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.027  -0.824   4.324  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.700  -2.482   5.141  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.056  -1.632   0.231  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.133   5.157  -3.791  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.216   5.597  -5.569  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.746   6.147  -3.426  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.594   8.142  -3.519  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.331   6.677  -1.623  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.749   7.863  -0.470  0.00  0.00           H+0
CONECT    1    2   57                                                       
CONECT    2    1    3   58   59                                             
CONECT    3   55    4    2   60                                             
CONECT    4    3    5                                                       
CONECT    5    4   51    6   61                                             
CONECT    6    7    5                                                       
CONECT    7    8   21    6                                                  
CONECT    8    9    7   62                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   63                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   65                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   67                                                       
CONECT   17   15   18   68                                                  
CONECT   18   17   12   69                                                  
CONECT   19   20   31    9                                                  
CONECT   20   21   19   22                                                  
CONECT   21    7   20   70                                                  
CONECT   22   20   23                                                       
CONECT   23   22   31   24   71                                             
CONECT   24   30   23   25                                                  
CONECT   25   24   26   72                                                  
CONECT   26   25   27   73                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27   74                                                       
CONECT   29   30   27   75                                                  
CONECT   30   29   24   76                                                  
CONECT   31   23   19   32   77                                             
CONECT   32   33   50   31                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   79                                                       
CONECT   36   34   37   80                                                  
CONECT   37   36   50   38                                                  
CONECT   38   37   39                                                       
CONECT   39   48   40   38   81                                             
CONECT   40   41   39                                                       
CONECT   41   44   40   42   82                                             
CONECT   42   43   41   83   84                                             
CONECT   43   42   85                                                       
CONECT   44   46   41   45   86                                             
CONECT   45   44   87                                                       
CONECT   46   48   44   47   88                                             
CONECT   47   46   89                                                       
CONECT   48   39   46   49   90                                             
CONECT   49   48   91                                                       
CONECT   50   37   32   92                                                  
CONECT   51   53   52    5   93                                             
CONECT   52   51   94                                                       
CONECT   53   51   55   54   95                                             
CONECT   54   53   96                                                       
CONECT   55   53    3   56   97                                             
CONECT   56   55   98                                                       
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    5                                                            
CONECT   62    8                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   39                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   50                                                            
CONECT   93   51                                                            
CONECT   94   52                                                            
CONECT   95   53                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
   -0.3206    5.7854    0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    5.3051    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    5.1737   -1.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9963    4.0822   -1.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    3.7618   -2.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3982    2.6916   -3.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    1.4387   -2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.1176   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -0.2009   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -0.5186   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.1787    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -0.1413    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    0.8933    3.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    0.6264    4.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.6769    4.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -0.8926    5.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688   -1.7217    3.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.4526    2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -1.1895   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -0.8649   -2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    0.4284   -3.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.9281   -3.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -3.0264   -2.6024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1743   -4.3203   -3.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -4.3343   -4.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -5.5383   -5.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -6.7329   -4.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -7.8852   -5.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -6.7459   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -5.5410   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.6670   -1.6341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4498   -3.1246   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -4.2413    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -4.6931    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -5.7881    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -4.0476    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.9252    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.3218    2.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.9852    3.0984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6264   -0.0275    2.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.3089    2.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5702    2.2606    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    3.5755    1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    1.7287    3.7530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6281    3.0558    4.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    0.7450    4.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    1.0817    6.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.6877    4.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5290   -1.5815    5.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.4818    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    4.9789   -3.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3700    4.7473   -5.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    6.2272   -3.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2349    7.3690   -4.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    6.4486   -1.7530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1405    7.5925   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9930    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    6.0137    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660    4.3404    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    4.9366   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    3.4589   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    1.8906   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -1.3863   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    1.0412    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.9199    3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    1.4337    5.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830   -1.8315    6.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.7453    4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -2.2849    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    0.6534   -4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -3.1259   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -3.4054   -4.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -5.5419   -6.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -8.6287   -4.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -7.6751   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -5.5603   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -3.0923   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -4.7734   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -6.0344    2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -4.3975    3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389   -0.9522    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.3560    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    2.3228    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    1.8881    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    3.7919    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.7285    3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.1478    5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    0.8519    5.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    0.3378    6.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -0.8237    4.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -2.4816    5.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -1.6317    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    5.1565   -3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    5.5968   -5.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    6.1467   -3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    8.1421   -3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    6.6772   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    7.8631   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Mass

778.7600 Da

Monoisotopic Mass

778.24729 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-{[(2S,3S)-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=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])C3=C2[C@]([H])(C2=C([H])C(O[H])=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])=C2[H])[C@]([H])(O3)C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-13-21(11-24(45)14-25)31-30-20(4-1-18-2-7-22(43)8-3-18)12-26(53-40-37(51)35(49)33(47)29(17-42)56-40)15-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+/t28-,29+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+/m1/s1

InChI Key

LZDBTSVRCPFSKK-RGZVYIOMSA-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
Iris tingitana	JEOL database	Farag, S. F., et al, Phytochem. Lett. 2, 148 (2009)

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	1.84	ALOGPS
logP	1.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.33 m³·mol⁻¹	ChemAxon
Polarizability	79.24 Å³	ChemAxon
Number of Rings	7	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

Farag, S. F., et al. (2009). Farag, S. F., et al, Phytochem. Lett. 2, 148 (2009). Phytochem..

Showing NP-Card for tingitanol A (NP0038682)

MOL for NP0038682 (tingitanol A)

3D MOL for NP0038682 (tingitanol A)

3D SDF for NP0038682 (tingitanol A)

3D-SDF for NP0038682 (tingitanol A)

PDB for NP0038682 (tingitanol A)

3D PDB for NP0038682 (tingitanol A)

SMILES for NP0038682 (tingitanol A)

INCHI for NP0038682 (tingitanol A)

Structure for NP0038682 (tingitanol A)

3D Structure for NP0038682 (tingitanol A)