NP-MRD: Showing NP-Card for 13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0209019)

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Record Information

Version

2.0

Created at

2022-09-05 06:15:52 UTC

Updated at

2022-09-05 06:15:52 UTC

NP-MRD ID

NP0209019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Description

Thonningianin a 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. Thus, thonningianin a is considered to be a flavonoid lipid molecule. 13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate is found in Thonningia sanguinea. Thonningianin a is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504162D          

 63 69  0  0  0  0            999 V2000
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    2.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5804    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    5.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    5.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9459   -6.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3596   -4.5783    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
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 20 22  2  0  0  0  0
  5 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 55 63  1  0  0  0  0
M  END

     RDKit          3D

 97103  0  0  0  0  0  0  0  0999 V2000
   -3.4058    3.2772    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    3.4104   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    2.3748   -1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0300    2.6596    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0229    1.1768   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201504162D          

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M  END
> <DATABASE_ID>
NP0209019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2

> <INCHI_KEY>
XQVKQEFQGYTUAR-UHFFFAOYSA-N

> <FORMULA>
C42H34O21

> <MOLECULAR_WEIGHT>
874.713

> <EXACT_MASS>
874.159258115

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
82.58623485776839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.958828958

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.917054518113178

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4190123867687365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635533756596

> <JCHEM_POLAR_SURFACE_AREA>
357.19000000000005

> <JCHEM_REFRACTIVITY>
210.2431

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thonningianin A

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.433   1.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.214   3.076   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.425   4.028   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.785   3.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.565   5.173   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.776   6.125   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.864   5.745   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.083   7.269   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.513   7.842   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.732   9.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.162   9.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.373   8.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.153   7.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.724   6.890   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.856   3.269   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+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  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    5                                                       
CONECT   23    3   24                                                       
CONECT   24   23   25   50                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   38                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   38   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   24   51                                                  
CONECT   51   50    2   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   55                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₄O₂₁

Average Mass

874.7130 Da

Monoisotopic Mass

874.15926 Da

IUPAC Name

13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

thonningianin A

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2

InChI Key

XQVKQEFQGYTUAR-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
Thonningia sanguinea	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
Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Cinnamylphenol
Linear 1,3-diarylpropanoid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Galloyl ester
Alkyl-phenylketone
Gallic acid or derivatives
Alkyl glycoside
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Butyrophenone
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Phenylketone
Pyrogallol derivative
Tricarboxylic acid or derivatives
Aryl ketone
Resorcinol
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Lactone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Aldehyde
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120465 )

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	3.69	ALOGPS
logP	5.96	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.42	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	357.19 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	210.24 m³·mol⁻¹	ChemAxon
Polarizability	82.59 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

42607674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0209019)

MOL for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

PDB for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

Structure for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0209019 (13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)