NP-MRD: Showing NP-Card for [2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate (NP0187316)

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Record Information

Version

1.0

Created at

2022-09-04 03:27:01 UTC

Updated at

2022-09-04 03:27:01 UTC

NP-MRD ID

NP0187316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate

Description

[2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}benzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate is found in Coriaria japonica. [2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516542D          

 92100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

138146  0  0  0  0  0  0  0  0999 V2000
   -5.8051    0.5051   -2.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3876    1.0290   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191516542D          

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   -5.7362   -0.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    1.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 28 69  1  0  0  0  0
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 70 71  1  0  0  0  0
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 77 79  1  0  0  0  0
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 79 81  2  0  0  0  0
 73 81  1  0  0  0  0
 81 82  1  0  0  0  0
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 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 21 85  1  0  0  0  0
 85 86  1  0  0  0  0
  5 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
  3 91  1  0  0  0  0
 91 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C(C(O)=C2O)C2=C(O)C(O)=C(O)C=C2C(=O)OC2C(COC3=O)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H46O37/c56-10-28-38(71)42(75)47(76)55(83,92-28)12-85-52(81)18-8-26(64)36(69)41(74)43(18)86-27-9-17-31(40(73)37(27)70)30-16(7-25(63)35(68)39(30)72)53(82)88-44-29(11-84-51(17)80)87-54(91-50(79)15-5-23(61)34(67)24(62)6-15)46(90-49(78)14-3-21(59)33(66)22(60)4-14)45(44)89-48(77)13-1-19(57)32(65)20(58)2-13/h1-9,28-29,38,42,44-47,54,56-76,83H,10-12H2

> <INCHI_KEY>
WRSQLXRSPQPQJJ-UHFFFAOYSA-N

> <FORMULA>
C55H46O37

> <MOLECULAR_WEIGHT>
1298.936

> <EXACT_MASS>
1298.171792421

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
116.18180235517687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-21-yl]oxy}benzoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.291336058666666

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.383547979429807

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.781197920331865

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910915948136027

> <JCHEM_POLAR_SURFACE_AREA>
630.5500000000002

> <JCHEM_REFRACTIVITY>
290.1149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-21-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0     -12.416   4.830   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.877   4.879   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.065   3.571   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.526   3.619   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.714   2.311   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.566   3.338   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.503   1.359   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.074   1.931   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.863   0.979   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.082  -0.545   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.433   1.552   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.214   3.076   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.785   3.648   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.565   5.173   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.856   3.269   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.417   0.220   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.198  -1.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.585   0.203   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.591  -1.304   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.012   0.600   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.583   1.172   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.223   1.552   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.004   3.076   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.214   4.028   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.995   5.552   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.644   3.456   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.855   4.408   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.863   1.931   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.293   1.359   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.653   0.979   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.880  -3.021   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.661  -1.497   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.310  -3.594   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.521  -2.642   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.950  -3.214   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.161  -2.262   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      17.170  -4.738   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.599  -5.311   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.959  -5.690   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.178  -7.215   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.529  -5.118   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.679  -6.450   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.889  -5.498   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.898  -7.974   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.327  -8.546   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.547 -10.071   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.976 -10.643   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.336 -11.023   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.555 -12.547   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.906 -10.450   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.696 -11.402   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       9.687  -8.926   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       6.960  -5.181   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       6.099  -7.492   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.051  -7.552   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.683  -8.258   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.609  -9.796   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       1.387  -7.425   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       0.018  -8.131   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       1.460  -5.887   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       0.165  -5.054   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       2.829  -5.181   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -0.602  -5.072   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -8.441   0.953   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -7.629  -0.355   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -9.980   0.905   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -10.708  -0.453   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -10.792   2.213   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -12.332   2.164   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   91                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   87                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   85                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   82                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   69                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34                                                       
CONECT   43   30   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47                                                       
CONECT   56   43   57   69                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   60                                                       
CONECT   69   56   28   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   81                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   73   82                                                  
CONECT   82   81   23   83                                                  
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   21   86                                                  
CONECT   86   85                                                            
CONECT   87    5   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89    3   92                                                  
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  200    0
END

View in JSmol

Synonyms

Value	Source
[2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}benzoic acid	Generator

Chemical Formula

C₅₅H₄₆O₃₇

Average Mass

1298.9360 Da

Monoisotopic Mass

1298.17179 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C(C(O)=C2O)C2=C(O)C(O)=C(O)C=C2C(=O)OC2C(COC3=O)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C55H46O37/c56-10-28-38(71)42(75)47(76)55(83,92-28)12-85-52(81)18-8-26(64)36(69)41(74)43(18)86-27-9-17-31(40(73)37(27)70)30-16(7-25(63)35(68)39(30)72)53(82)88-44-29(11-84-51(17)80)87-54(91-50(79)15-5-23(61)34(67)24(62)6-15)46(90-49(78)14-3-21(59)33(66)22(60)4-14)45(44)89-48(77)13-1-19(57)32(65)20(58)2-13/h1-9,28-29,38,42,44-47,54,56-76,83H,10-12H2

InChI Key

WRSQLXRSPQPQJJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coriaria japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Hexacarboxylic acid or derivatives
Galloyl ester
Hexose monosaccharide
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Glycosyl compound
P-hydroxybenzoic acid ester
Diaryl ether
C-glycosyl compound
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Primary alcohol
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.92	ALOGPS
logP	2.29	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.78	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	630.55 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	290.12 m³·mol⁻¹	ChemAxon
Polarizability	116.18 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate (NP0187316)

MOL for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

3D MOL for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

3D SDF for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

3D-SDF for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

PDB for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

3D PDB for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

SMILES for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

INCHI for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

Structure for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)

3D Structure for NP0187316 ([2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-21-yl]oxy}benzoate)