NP-MRD: Showing NP-Card for Terchebulin (NP0140047)

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Record Information

Version

2.0

Created at

2022-06-29 20:43:36 UTC

Updated at

2022-06-29 20:43:36 UTC

NP-MRD ID

NP0140047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terchebulin

Description

Terchebulin 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. Terchebulin is found in Terminalia chebula. Terchebulin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522312D          

 78 88  0  0  0  0            999 V2000
   11.2692   -1.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742   -1.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2660   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -2.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797   -3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618   -4.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -3.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -2.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9194    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2091    2.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1624    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7706    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5575    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7361    3.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1657    1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    1.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9870    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2002    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8397   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

106116  0  0  0  0  0  0  0  0999 V2000
    2.8330    4.4073   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231522312D          

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M  END
> <DATABASE_ID>
NP0140047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC4=C5C(OC(=O)C6=C5C(OC4=O)=C(O)C(O)=C6C4=C(O)C(O)=C(O)C=C4C(=O)OC2C2OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC12)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2

> <INCHI_KEY>
XLTUFSWXCLUYIA-UHFFFAOYSA-N

> <FORMULA>
C48H28O30

> <MOLECULAR_WEIGHT>
1084.722

> <EXACT_MASS>
1084.066539502

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
95.77064692610277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0³,⁸.0¹²,³³.0¹⁵,³².0¹⁸,²³.0²⁴,²⁹.0³⁶,⁴¹.0⁴²,⁵¹.0⁴⁵,⁵⁰.0⁴⁹,⁵⁴]hexapentaconta-1(56),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48,50,54-octadecaene-9,17,30,35,47,52-hexone

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.500364515333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.389042875312164

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.364049972094202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.815412041472759

> <JCHEM_POLAR_SURFACE_AREA>
499.9400000000001

> <JCHEM_REFRACTIVITY>
245.9481

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0³,⁸.0¹²,³³.0¹⁵,³².0¹⁸,²³.0²⁴,²⁹.0³⁶,⁴¹.0⁴²,⁵¹.0⁴⁵,⁵⁰.0⁴⁹,⁵⁴]hexapentaconta-1(56),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48,50,54-octadecaene-9,17,30,35,47,52-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      21.036  -2.807   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      19.901  -1.767   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.432  -2.230   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.297  -1.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.493  -2.503   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.306  -3.484   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.865  -4.028   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.164  -5.538   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.326  -4.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.666  -5.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.535  -6.621   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.875  -8.123   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.065  -6.164   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.934  -7.210   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.725  -4.662   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.254  -4.206   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.855  -3.617   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.612  -2.708   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.732  -1.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.754  -0.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.295   1.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.316   2.377   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.797   2.124   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.857   3.818   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.376   4.071   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.917   5.513   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.939   6.702   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.436   5.766   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.977   7.207   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.414   4.576   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.874   3.134   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.852   1.945   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.371   2.198   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.311   0.503   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.792   0.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.251  -1.191   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.230  -2.381   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.814   1.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.354   2.882   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.345   5.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.257   6.567   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.881   7.260   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.544   7.412   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.456   8.950   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.920   6.720   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.207   7.565   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.008   5.183   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.721   4.337   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.797   3.236   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.061   4.116   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.457   1.845   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.630   0.314   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.099   0.777   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      19.432   2.281   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      20.839   2.093   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      21.975   1.053   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      21.234   4.247   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.099   5.288   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.433   6.791   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      19.297   7.832   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      21.901   7.254   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      22.235   8.758   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      23.037   6.214   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      24.505   6.677   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      22.703   4.710   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.839   3.670   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      25.307   4.133   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      25.641   5.636   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      26.443   3.092   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      27.911   3.555   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      26.109   1.589   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      27.244   0.548   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      24.640   1.126   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      23.505   2.166   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.036   1.703   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      20.901   2.744   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      21.703   0.200   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      20.234  -0.263   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   78                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   19   37                                                  
CONECT   37   36                                                            
CONECT   38   35   21   39                                                  
CONECT   39   38   25   31                                                  
CONECT   40   30   41   48                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   40   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51    4   53                                                  
CONECT   53   52   54   78                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   57   66                                                  
CONECT   66   65   67   74                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   66   75                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77    2   53                                                  
MASTER        0    0    0    0    0    0    0    0   78    0  176    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₂₈O₃₀

Average Mass

1084.7220 Da

Monoisotopic Mass

1084.06654 Da

IUPAC Name

4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0³,⁸.0¹²,³³.0¹⁵,³².0¹⁸,²³.0²⁴,²⁹.0³⁶,⁴¹.0⁴²,⁵¹.0⁴⁵,⁵⁰.0⁴⁹,⁵⁴]hexapentaconta-1(56),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48,50,54-octadecaene-9,17,30,35,47,52-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC4=C5C(OC(=O)C6=C5C(OC4=O)=C(O)C(O)=C6C4=C(O)C(O)=C(O)C=C4C(=O)OC2C2OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC12)=C3O

InChI Identifier

InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2

InChI Key

XLTUFSWXCLUYIA-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
Terminalia chebula	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
Ellagic_acid
7,8-dihydroxycoumarin
Gallic acid or derivatives
Isocoumarin
Diaryl ether
Coumarin
Benzopyran
1-benzopyran
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	3.36	ALOGPS
logP	4.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	499.94 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	245.95 m³·mol⁻¹	ChemAxon
Polarizability	95.77 Å³	ChemAxon
Number of Rings	11	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

16175789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Terchebulin (NP0140047)

MOL for NP0140047 (Terchebulin)

3D MOL for NP0140047 (Terchebulin)

3D SDF for NP0140047 (Terchebulin)

3D-SDF for NP0140047 (Terchebulin)

PDB for NP0140047 (Terchebulin)

3D PDB for NP0140047 (Terchebulin)

SMILES for NP0140047 (Terchebulin)

INCHI for NP0140047 (Terchebulin)

Structure for NP0140047 (Terchebulin)

3D Structure for NP0140047 (Terchebulin)