NP-MRD: Showing NP-Card for terflavin b (NP0250739)

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Record Information

Version

2.0

Created at

2022-09-07 13:40:01 UTC

Updated at

2022-09-07 13:40:01 UTC

NP-MRD ID

NP0250739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

terflavin b

Description

Terflavin B 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. terflavin b is found in Terminalia catappa and Terminalia chebula. terflavin b was first documented in 2021 (PMID: 34624680). Based on a literature review very few articles have been published on terflavin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215402D          

 56 62  0  0  1  0            999 V2000
    3.6017    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1819    3.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072215402D          

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   -0.1654    2.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    1.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3843    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0065    0.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    2.1838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    0.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    5.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    5.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    6.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    6.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    7.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    8.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    7.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    6.3983    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  2  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  2  0  0  0  0
 35 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C3OC(=O)C4=CC(O)=C(O)C5=C4C3=C2C(=O)O5)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-9-1-6(2-10(36)19(9)39)30(47)52-5-13-27(25(45)26(46)34(51)53-13)54-31(48)7-3-11(37)20(40)22(42)14(7)16-18-17-15-8(32(49)55-29(17)24(44)23(16)43)4-12(38)21(41)28(15)56-33(18)50/h1-4,13,25-27,34-46,51H,5H2/t13-,25-,26-,27-,34?/m1/s1

> <INCHI_KEY>
UKIPVDAOZKIZJT-RPMOVZCCSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.544

> <EXACT_MASS>
784.075922413

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
70.1840688660049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}benzoate

> <JCHEM_LOGP>
2.226570513333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.0483242708378135

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.28443970677412

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7959680062925125

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
177.13859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-4,5,6-trihydroxy-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       6.723   9.039   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.209   9.321   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.208   8.151   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.721   6.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.720   5.528   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.206   5.810   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.205   4.640   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.309   4.921   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.718   3.188   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.717   2.017   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.232   2.906   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.745   1.454   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.233   4.076   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.747   3.795   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.055   2.923   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.285   1.589   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.057   2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.827   3.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.367   3.795   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.137   5.128   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.137   2.461   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.677   2.461   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.367   1.127   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.137  -0.206   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.827   1.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.827  -4.207   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.747  -4.207   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.207  -4.207   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.437  -5.541   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.127   1.127   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.207   1.127   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.747   1.127   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.517   2.461   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.696  10.773   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.182  11.055   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.669  12.507   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.155  12.789   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.670  13.677   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.157  15.129   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.184  13.395   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.185  14.566   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.697  11.943   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   26   46                                                  
CONECT   46   45   31   47                                                  
CONECT   47   46   41   35                                                  
CONECT   48    2   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₂₂

Average Mass

784.5440 Da

Monoisotopic Mass

784.07592 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C3OC(=O)C4=CC(O)=C(O)C5=C4C3=C2C(=O)O5)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H24O22/c35-9-1-6(2-10(36)19(9)39)30(47)52-5-13-27(25(45)26(46)34(51)53-13)54-31(48)7-3-11(37)20(40)22(42)14(7)16-18-17-15-8(32(49)55-29(17)24(44)23(16)43)4-12(38)21(41)28(15)56-33(18)50/h1-4,13,25-27,34-46,51H,5H2/t13-,25-,26-,27-,34?/m1/s1

InChI Key

UKIPVDAOZKIZJT-RPMOVZCCSA-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 catappa	LOTUS Database	35616633
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
Biphenol
7,8-dihydroxycoumarin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Coumarin
Isocoumarin
Benzopyran
Benzoate ester
2-benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Lactone
Hemiacetal
1,2-diol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
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

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

24713417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Terflavin B

METLIN ID

Not Available

PubChem Compound

44584734

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Salih EYA, Julkunen-Tiitto R, Luukkanen O, Fahmi MKM, Fyhrquist P: Hydrolyzable tannins (ellagitannins), flavonoids, pentacyclic triterpenes and their glycosides in antimycobacterial extracts of the ethnopharmacologically selected Sudanese medicinal plant Combretum hartmannianum Schweinf. Biomed Pharmacother. 2021 Dec;144:112264. doi: 10.1016/j.biopha.2021.112264. Epub 2021 Oct 5. [PubMed:34624680 ]
LOTUS database [Link]

Showing NP-Card for terflavin b (NP0250739)

MOL for NP0250739 (terflavin b)

3D MOL for NP0250739 (terflavin b)

3D SDF for NP0250739 (terflavin b)

3D-SDF for NP0250739 (terflavin b)

PDB for NP0250739 (terflavin b)

3D PDB for NP0250739 (terflavin b)

SMILES for NP0250739 (terflavin b)

INCHI for NP0250739 (terflavin b)

Structure for NP0250739 (terflavin b)

3D Structure for NP0250739 (terflavin b)