NP-MRD: Showing NP-Card for 10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione (NP0295428)

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Record Information

Version

2.0

Created at

2022-09-10 04:23:11 UTC

Updated at

2022-09-10 04:23:11 UTC

NP-MRD ID

NP0295428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione

Description

10-[3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraene-2,5,15-trione 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. 10-[3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraene-2,5,15-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507452D          

 53 59  0  0  0  0            999 V2000
    7.8759   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 53  1  0  0  0  0
M  END

     RDKit          3D

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 26 70  1  0
M  END


  Mrv1533004241507452D          

 53 59  0  0  0  0            999 V2000
    7.8759   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -3.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -3.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -2.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -3.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127   -2.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3811   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167   -4.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7178   -4.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8862   -5.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698   -5.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394   -6.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241   -7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925   -8.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -8.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -7.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -6.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9342   -4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -4.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 15 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 36 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OCC2OC1OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O18/c36-17(7-6-13-4-2-1-3-5-13)24-18(37)8-14(9-19(24)38)50-33-28(43)27(42)29-21(51-33)12-49-31(44)16-11-22(40)35(48)34(46,47)25(16)23-15(32(45)52-29)10-20(39)26(41)30(23)53-35/h1-5,8-11,21,25,27-29,33,37-39,41-43,46-48H,6-7,12H2

> <INCHI_KEY>
MPDLAVGCNZQZEL-UHFFFAOYSA-N

> <FORMULA>
C35H30O18

> <MOLECULAR_WEIGHT>
738.607

> <EXACT_MASS>
738.143214126

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69579912665877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
3.0370207089999997

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.428413530239206

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.688302870862053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635509133082

> <JCHEM_POLAR_SURFACE_AREA>
296.49999999999994

> <JCHEM_REFRACTIVITY>
172.13139999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      14.702  -0.935   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.553  -1.961   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.090  -1.479   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.776   0.028   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.942  -2.505   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.976  -1.274   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.486  -0.806   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.736   0.714   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.898  -0.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.417   0.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.914   1.093   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.492   2.574   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.839  -0.020   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.347   0.362   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.250  -1.529   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.204  -2.764   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.666  -4.318   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.202  -4.795   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.209  -5.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.174  -6.990   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.767  -6.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.821  -5.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.293  -3.484   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.813  -1.922   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.969  -3.905   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.060  -2.367   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.008  -2.701   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.318  -5.545   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.014  -4.171   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.603  -6.431   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.895  -5.556   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.256  -4.013   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.719  -4.495   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.868  -3.469   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.330  -3.950   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.645  -5.458   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.107  -5.939   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.422  -7.447   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.885  -7.928   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.273  -8.473   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.588  -9.980   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.050 -10.462   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.439 -11.006   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.753 -12.514   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.605 -13.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.919 -15.048   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.771 -16.074   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.308 -15.592   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.994 -14.084   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.142 -13.058   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.811  -7.991   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.662  -9.017   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.496  -6.484   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23    9   15                                                  
CONECT   25   23   17   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    5   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    2   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   53                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   36                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₈

Average Mass

738.6070 Da

Monoisotopic Mass

738.14321 Da

IUPAC Name

10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione

Traditional Name

10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione

CAS Registry Number

Not Available

SMILES

OC1C(O)C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OCC2OC1OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C35H30O18/c36-17(7-6-13-4-2-1-3-5-13)24-18(37)8-14(9-19(24)38)50-33-28(43)27(42)29-21(51-33)12-49-31(44)16-11-22(40)35(48)34(46,47)25(16)23-15(32(45)52-29)10-20(39)26(41)30(23)53-35/h1-5,8-11,21,25,27-29,33,37-39,41-43,46-48H,6-7,12H2

InChI Key

MPDLAVGCNZQZEL-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

Not Available

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
Flavonoid o-glycoside
Saccharolipid
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl-phenylketone
Gallic acid or derivatives
Alkyl glycoside
Dihydroxybenzoic acid
Butyrophenone
Benzopyran
Chromane
1-benzopyran
Phenylketone
Resorcinol
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Monosaccharide
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Hemiacetal
Ketone
Secondary alcohol
Lactone
1,2-diol
Carboxylic acid ester
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Carbonyl hydrate
Carboxylic acid derivative
1,1-diol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aldehyde
Carbonyl group
Organic oxygen compound
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	1.62	ALOGPS
logP	3.04	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	296.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	172.13 m³·mol⁻¹	ChemAxon
Polarizability	68.7 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

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 10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione (NP0295428)

MOL for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D MOL for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D SDF for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D-SDF for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

PDB for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D PDB for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

SMILES for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

INCHI for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

Structure for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D Structure for NP0295428 (10-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)