NP-MRD: Showing NP-Card for Tiegusanin E (NP0081473)

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Record Information

Version

2.0

Created at

2022-04-29 02:28:56 UTC

Updated at

2022-04-29 02:28:56 UTC

NP-MRD ID

NP0081473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tiegusanin E

Description

(8S,9S,10R,11S)-11-(hexanoyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl benzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Tiegusanin E is found in Schisandra propinqua and Schisandra propinqua var.sinensis. Based on a literature review very few articles have been published on (8S,9S,10R,11S)-11-(hexanoyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204282D          

 47 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292204282D          

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   -2.7764    1.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6273    0.9670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0956    0.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9070    0.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5862    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5548   -0.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6823   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0658    1.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8920    0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736    2.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    2.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    1.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    2.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180    4.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  5 28  1  1  0  0  0
  5 29  1  6  0  0  0
  4 30  1  1  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)O[C@H]1[C@@H](C)[C@](C)(O)[C@@H](OC(=O)C2=CC=CC=C2)C2=C(C(OC)=C(OC)C(OC)=C2)C2=C1C=C1OCOC1=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O11/c1-8-9-11-16-26(37)46-29-20(2)36(3,39)34(47-35(38)21-14-12-10-13-15-21)23-18-24(40-4)30(41-5)32(42-6)28(23)27-22(29)17-25-31(33(27)43-7)45-19-44-25/h10,12-15,17-18,20,29,34,39H,8-9,11,16,19H2,1-7H3/t20-,29+,34+,36+/m1/s1

> <INCHI_KEY>
DQEHPZKNOFATMB-XCBQVBSVSA-N

> <FORMULA>
C36H42O11

> <MOLECULAR_WEIGHT>
650.721

> <EXACT_MASS>
650.272712172

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.73012547175674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,9S,10R,11S)-11-(hexanoyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl benzoate

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
6.186521370666668

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587440533408433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4166535106871514

> <JCHEM_POLAR_SURFACE_AREA>
128.21

> <JCHEM_REFRACTIVITY>
171.103

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S,10R,11S)-11-(hexanoyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -7.965   3.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.451   4.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.183   3.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.904   1.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.778   0.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.293   0.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.561   1.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.839   2.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.290   3.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.463   2.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.184   0.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.733   0.134   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.236  -0.649   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.474  -2.253   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -13.189   2.195   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -14.732   1.652   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.524   4.688   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.099   5.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.680  -1.355   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.752  -2.608   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.365  -4.020   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.222  -2.433   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.608  -1.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.078  -0.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.162  -2.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.775  -3.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.305  -3.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.262  -0.181   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.573  -1.139   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.281   1.570   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.672   3.980   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.124   3.791   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.184   2.252   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.747   4.515   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.495   3.526   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.744   4.583   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.162   3.791   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.485   4.580   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.934   5.645   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.933   6.817   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.447   6.539   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.964   5.088   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.597   5.104   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.788   6.402   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.180   7.893   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.119   9.009   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.730   8.344   0.000  0.00  0.00           O+0
CONECT    1    2    8   42                                                  
CONECT    2    1    3   39                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    1    9                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18                                                       
CONECT   18   17                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    4                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39    2   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41    1   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   40                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
(8S,9S,10R,11S)-11-(Hexanoyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl benzoic acid	Generator

Chemical Formula

C₃₆H₄₂O₁₁

Average Mass

650.7210 Da

Monoisotopic Mass

650.27271 Da

IUPAC Name

(8S,9S,10R,11S)-11-(hexanoyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl benzoate

Traditional Name

(8S,9S,10R,11S)-11-(hexanoyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl benzoate

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)O[C@H]1[C@@H](C)[C@](C)(O)[C@@H](OC(=O)C2=CC=CC=C2)C2=C(C(OC)=C(OC)C(OC)=C2)C2=C1C=C1OCOC1=C2OC

InChI Identifier

InChI=1S/C36H42O11/c1-8-9-11-16-26(37)46-29-20(2)36(3,39)34(47-35(38)21-14-12-10-13-15-21)23-18-24(40-4)30(41-5)32(42-6)28(23)27-22(29)17-25-31(33(27)43-7)45-19-44-25/h10,12-15,17-18,20,29,34,39H,8-9,11,16,19H2,1-7H3/t20-,29+,34+,36+/m1/s1

InChI Key

DQEHPZKNOFATMB-XCBQVBSVSA-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
Schisandra propinqua	LOTUS Database	35616633
Schisandra propinqua var.sinensis	Plant	KNApSAcK

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
Dibenzocyclooctane lignan
Benzoate ester
Benzoic acid or derivatives
Benzodioxole
Benzoyl
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Acetal
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	5.33	ALOGPS
logP	6.19	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.21 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	171.1 m³·mol⁻¹	ChemAxon
Polarizability	68.73 Å³	ChemAxon
Number of Rings	5	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

162891688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tiegusanin E (NP0081473)

MOL for NP0081473 (Tiegusanin E)

3D MOL for NP0081473 (Tiegusanin E)

3D SDF for NP0081473 (Tiegusanin E)

3D-SDF for NP0081473 (Tiegusanin E)

PDB for NP0081473 (Tiegusanin E)

3D PDB for NP0081473 (Tiegusanin E)

SMILES for NP0081473 (Tiegusanin E)

INCHI for NP0081473 (Tiegusanin E)

Structure for NP0081473 (Tiegusanin E)

3D Structure for NP0081473 (Tiegusanin E)