NP-MRD: Showing NP-Card for Thonningianin B (NP0060796)

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Record Information

Version

1.0

Created at

2022-04-28 05:46:48 UTC

Updated at

2022-04-28 05:46:48 UTC

NP-MRD ID

NP0060796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thonningianin B

Description

(10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) 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. Thonningianin B is found in Thonningia sanguinea . Based on a literature review very few articles have been published on (10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207462D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282207462D          

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    7.9301    3.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    4.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    1.5196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5164    1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    1.3162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9853    0.4996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7512    0.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3997    0.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1656    0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686   -0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -1.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -2.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    2.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9930    4.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4612    5.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096    5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407    7.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233    7.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9377    8.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0551    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4066    6.8259    0.0000 C   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  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
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
  2 42  1  0  0  0  0
  1 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H](O)[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@@H]2O[C@@H]1OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30+,31-,32+,35-/m0/s1

> <INCHI_KEY>
UJNCWORGHSATHA-MMMBFGCLSA-N

> <FORMULA>
C35H30O17

> <MOLECULAR_WEIGHT>
722.608

> <EXACT_MASS>
722.148299506

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
68.72126605193873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaene-8,18-dione

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
4.374225074333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.086532584856048

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.485183774367055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635509133082

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
174.47839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaene-8,18-dione

> <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      16.013   8.361   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.443   7.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.662   6.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.452   5.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.022   5.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.803   7.409   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.373   7.982   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.671   3.788   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.460   2.837   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.031   3.409   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.820   2.457   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.039   0.933   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.469   0.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.679   1.312   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.109   0.740   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.688  -1.164   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.400  -0.468   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.104  -1.301   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.538  -2.778   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.564  -1.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.268  -0.468   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.900  -1.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.826  -2.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.122  -3.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.491  -2.839   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.049  -5.083   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.458  -3.418   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.604  -0.341   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.629   0.933   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.848   2.457   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.637   3.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.208   2.837   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.989   1.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.199   0.360   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.837  -0.358   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.559   0.740   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.997   3.788   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.856   3.621   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.024   4.916   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.334   4.055   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.812   3.621   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.654   8.741   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.794   9.886   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.364  10.458   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.005  10.838   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.786  12.362   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.996  13.314   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.777  14.838   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.987  15.790   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.417  15.218   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.636  13.694   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.426  12.742   0.000  0.00  0.00           C+0
CONECT    1    2    6   43                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   30   34                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   30   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   11                                                       
CONECT   42    2                                                            
CONECT   43    1   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₇

Average Mass

722.6080 Da

Monoisotopic Mass

722.14830 Da

IUPAC Name

(10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaene-8,18-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](O)[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@@H]2O[C@@H]1OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30+,31-,32+,35-/m0/s1

InChI Key

UJNCWORGHSATHA-MMMBFGCLSA-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
Thonningia sanguinea	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
Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Phenolic glycoside
Cinnamylphenol
Linear 1,3-diarylpropanoid
Alkyl-phenylketone
Gallic acid or derivatives
Butyrophenone
Phenylketone
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.1	ALOGPS
logP	4.37	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.49	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.48 m³·mol⁻¹	ChemAxon
Polarizability	68.72 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

162847100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Thonningianin B (NP0060796)

MOL for NP0060796 (Thonningianin B)

3D MOL for NP0060796 (Thonningianin B)

3D SDF for NP0060796 (Thonningianin B)

3D-SDF for NP0060796 (Thonningianin B)

PDB for NP0060796 (Thonningianin B)

3D PDB for NP0060796 (Thonningianin B)

SMILES for NP0060796 (Thonningianin B)

INCHI for NP0060796 (Thonningianin B)

Structure for NP0060796 (Thonningianin B)

3D Structure for NP0060796 (Thonningianin B)