NP-MRD: Showing NP-Card for Theogallinin (NP0056464)

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Record Information

Version

2.0

Created at

2022-04-28 02:14:43 UTC

Updated at

2022-04-28 02:14:43 UTC

NP-MRD ID

NP0056464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theogallinin

Description

(1S,3R,4R,5R)-3-{6'-[(2S,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carbonyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Theogallinin is found in Camellia sinensis var. assamica . Based on a literature review very few articles have been published on (1S,3R,4R,5R)-3-{6'-[(2S,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carbonyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204142D          

 57 62  0  0  1  0            999 V2000
   -0.6916   -3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -4.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -4.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822   -3.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -4.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -3.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -1.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.3637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5352   -0.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2805   -0.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677    0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16  8  1  1  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
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 23 24  2  0  0  0  0
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 55 57  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
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   -1.8103   -3.1063   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -4.4746   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -5.1195    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -5.2287   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -4.6414   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4328   -3.2865   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0574    1.0219    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    1.8982   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0103    4.0684   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282204142D          

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  1  2  2  0  0  0  0
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 48 55  1  6  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O21/c37-11-3-15(38)12-7-22(56-33(50)10-1-16(39)26(44)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-14(6-19(42)29(47)31(25)49)34(51)57-23-9-36(54,35(52)53)8-20(43)27(23)45/h1-6,20,22-23,27,32,37-49,54H,7-9H2,(H,52,53)/t20-,22-,23-,27-,32+,36+/m1/s1

> <INCHI_KEY>
YTEPTVNKATZITA-GNVUVUCASA-N

> <FORMULA>
C36H32O21

> <MOLECULAR_WEIGHT>
800.631

> <EXACT_MASS>
800.14360805

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52404428575736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-3-{6'-[(2S,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carbonyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.6394391743333325

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.705266065318106

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.824837111976365

> <JCHEM_PKA_STRONGEST_BASIC>
-5.545347444348967

> <JCHEM_POLAR_SURFACE_AREA>
382.35

> <JCHEM_REFRACTIVITY>
186.29340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R)-3-{6'-[(2S,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carbonyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.291  -6.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.172  -7.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.529  -8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.004  -9.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.124  -8.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.767  -6.656   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.886  -5.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.010  -4.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.401  -3.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -4.277   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.545  -5.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.153  -6.472   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.030  -8.007   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.812  -6.687   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.059  -3.617   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.624  -2.546   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.233  -3.206   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.035  -2.331   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.207  -1.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.598  -0.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.866  -1.653   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.257  -0.993   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.381   0.542   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.113   1.417   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.772   1.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.039   0.328   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.431   0.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.554   2.523   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.287   3.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.895   2.738   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.410   4.933   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.945   3.184   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.698   0.114   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.061  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.452  -1.225   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.575  -2.760   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.308  -3.634   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.967  -3.420   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.937   0.971   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.599  -8.594   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.361 -10.710   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.590  -9.830   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.934  -4.718   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.053  -3.660   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.541  -4.277   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.661  -5.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.136  -4.895   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.255  -5.953   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.899  -7.451   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.423  -7.892   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.304  -6.834   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.369  -8.057   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.066  -9.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.352  -4.872   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.765  -6.258   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.256  -7.717   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.783  -5.102   0.000  0.00  0.00           O+0
CONECT    1    2    6   43                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10                                                            
CONECT   16    8   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   28                                                            
CONECT   33   27                                                            
CONECT   34   19   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   18                                                       
CONECT   38   36                                                            
CONECT   39   34                                                            
CONECT   40    5                                                            
CONECT   41    4                                                            
CONECT   42    3                                                            
CONECT   43    1   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   54   55                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   48                                                            
CONECT   55   48   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,4R,5R)-3-{6'-[(2S,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carbonyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₆H₃₂O₂₁

Average Mass

800.6310 Da

Monoisotopic Mass

800.14361 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C36H32O21/c37-11-3-15(38)12-7-22(56-33(50)10-1-16(39)26(44)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-14(6-19(42)29(47)31(25)49)34(51)57-23-9-36(54,35(52)53)8-20(43)27(23)45/h1-6,20,22-23,27,32,37-49,54H,7-9H2,(H,52,53)/t20-,22-,23-,27-,32+,36+/m1/s1

InChI Key

YTEPTVNKATZITA-GNVUVUCASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Camellia sinensis var. assamica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin gallate
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Biphenol
Galloyl ester
Quinic acid
Gallic acid or derivatives
Biphenyl
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclohexanol
Alkyl aryl ether
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Cyclitol or derivatives
Alpha-hydroxy acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.84	ALOGPS
logP	1.64	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	382.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.29 m³·mol⁻¹	ChemAxon
Polarizability	72.52 Å³	ChemAxon
Number of Rings	6	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

154497580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Theogallinin (NP0056464)

MOL for NP0056464 (Theogallinin)

3D MOL for NP0056464 (Theogallinin)

3D SDF for NP0056464 (Theogallinin)

3D-SDF for NP0056464 (Theogallinin)

PDB for NP0056464 (Theogallinin)

3D PDB for NP0056464 (Theogallinin)

SMILES for NP0056464 (Theogallinin)

INCHI for NP0056464 (Theogallinin)

Structure for NP0056464 (Theogallinin)

3D Structure for NP0056464 (Theogallinin)