NP-MRD: Showing NP-Card for 14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione (NP0203948)

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Record Information

Version

2.0

Created at

2022-09-04 23:32:01 UTC

Updated at

2022-09-04 23:32:01 UTC

NP-MRD ID

NP0203948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

Description

14-{3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione 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) 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. 14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione is found in Allocasuarina verticillata, Camellia japonica, Camellia oleifera, Casuarina stricta, Elaeagnus umbellata, Euphorbia thymifolia, Euphorbia tirucalli, Geum japonicum, Lagerstroemia speciosa, Liquidambar formosana, Melastoma malabathricum, Osbeckia chinensis, Paeonia lactiflora, Platycarya strobilacea, Punica granatum, Quercus phillyraeoides, Quercus salicina, Rhoiptelea chiliantha and Syzygium aromaticum. 14-{3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502582D          

 56 62  0  0  0  0            999 V2000
   -0.3873    2.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3287    1.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    2.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114    3.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1008    5.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    5.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171502582D          

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    4.0093   -1.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 39 41  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 29 52  1  0  0  0  0
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 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 42 56  1  0  0  0  0
 49 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0203948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2

> <INCHI_KEY>
CHBITXAMNKHJCR-UHFFFAOYSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.544

> <EXACT_MASS>
784.075922413

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.90419127475138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
0.9673501493333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6849222738701535

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.241833461629094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3562552396867185

> <JCHEM_POLAR_SURFACE_AREA>
388.4200000000001

> <JCHEM_REFRACTIVITY>
177.84360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -0.723   4.516   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.030   3.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   2.023   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.480   2.687   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.279   4.213   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.949   4.989   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.172   5.643   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.707   5.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.579   6.791   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.115   6.671   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.916   8.181   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.788   9.450   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.381   8.302   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.718   9.692   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.509   7.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.973   7.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.094   8.688   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.829  10.042   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.175   9.560   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.055  11.096   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.565   8.897   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.834   9.769   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.686   7.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.416   6.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.101   5.884   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.608   5.564   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.306   4.735   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.643   3.345   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.542   2.095   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.026   2.507   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.469   1.968   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.427   3.173   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.319   0.684   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.685   1.395   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.984   0.568   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.349   1.279   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.917  -0.971   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.216  -1.798   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.551  -1.682   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.484  -3.220   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.252  -0.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.294  -2.060   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.066  -3.583   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.272  -4.542   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.634  -4.148   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.406  -5.671   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.428  -3.190   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.995  -3.754   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.655  -1.667   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.450  -0.708   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.017  -1.273   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.677   0.815   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.110   1.380   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.315   0.421   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.748   0.986   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.088  -1.102   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   16   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    2   29                                                  
CONECT   29   28   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41   43   56                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   56                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   29   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   42   49                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₂₂

Average Mass

784.5440 Da

Monoisotopic Mass

784.07592 Da

IUPAC Name

14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O

InChI Identifier

InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2

InChI Key

CHBITXAMNKHJCR-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
Allocasuarina verticillata	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Camellia oleifera	LOTUS Database	35616633
Casuarina stricta	LOTUS Database	35616633
Elaeagnus umbellata	LOTUS Database	35616633
Euphorbia thymifolia	LOTUS Database	35616633
Euphorbia tirucalli	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Lagerstroemia speciosa	LOTUS Database	35616633
Liquidambar formosana	LOTUS Database	35616633
Melastoma malabathricum	LOTUS Database	35616633
Osbeckia chinensis	LOTUS Database	35616633
Paeonia lactiflora	LOTUS Database	35616633
Platycarya strobilacea	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Quercus phillyraeoides	LOTUS Database	35616633
Quercus salicina	LOTUS Database	35616633
Rhoiptelea chiliantha	LOTUS Database	35616633
Syzygium aromaticum	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) 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
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
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	2.21	ALOGPS
logP	0.97	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	388.42 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	177.84 m³·mol⁻¹	ChemAxon
Polarizability	68.9 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	No	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 14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione (NP0203948)

MOL for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

3D MOL for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

3D SDF for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

3D-SDF for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

PDB for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

3D PDB for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

SMILES for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

INCHI for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

Structure for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)

3D Structure for NP0203948 (14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione)