NP-MRD: Showing NP-Card for 1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose (NP0084740)

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Record Information

Version

2.0

Created at

2022-04-29 05:24:31 UTC

Updated at

2022-04-29 05:24:31 UTC

NP-MRD ID

NP0084740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose

Description

Heterophylliin A 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. Heterophylliin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, heterophylliin a has been detected, but not quantified in, nuts. 1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose is found in Balanophora japonica, Balanophora laxiflora, Corylus heterophylla , Juglans regia, Reaumuria hirtella, Schima wallichii, Tamarix nilotica, Vachellia tortilis and Woodfordia fruticosa. This could make heterophylliin a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09121200392D          

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M  END

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M  END


  Mrv0541 09121200392D          

 56 61  0  0  0  0            999 V2000
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   -1.6329   -0.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3653   -3.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6321   -2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8323    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    1.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -2.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    1.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -0.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -3.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    2.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    4.2654    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
  2 14  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
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 44  1  0  0  0  0
 33 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  2  0  0  0  0
 37 53  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  2  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2

> <INCHI_KEY>
NLDMNSXOCDLTTB-UHFFFAOYSA-N

> <FORMULA>
C34H26O22

> <MOLECULAR_WEIGHT>
786.557

> <EXACT_MASS>
786.091572516

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.51102292201519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.679855862666666

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.799629718361862

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.340445346425418

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0536715944347295

> <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

> <JCHEM_REFRACTIVITY>
178.0604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0      -4.417  -1.742   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.541  -3.235   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.048  -4.478   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.556  -4.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.810  -3.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.556  -1.866   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.048  -1.866   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.292  -0.623   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.794   1.119   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -10.015  -6.345   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.647  -5.474   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.154  -6.345   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.910  -5.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.910  -3.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.154  -3.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.647  -3.981   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.015  -3.235   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -10.015  -1.617   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.647  -0.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.154  -1.617   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.910  -0.623   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.910   0.870   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.015   1.617   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.647   0.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.154   1.617   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.154   3.359   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.154  -7.962   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.683  -3.109   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.430  -1.866   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.923  -1.866   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.918  -3.109   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.172  -4.478   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.430   0.870   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.683  -0.498   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.810  -0.498   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.556   0.870   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.426   2.861   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.919   3.235   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.521  -0.498   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.015  -3.109   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.521  -3.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.775  -1.866   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.283  -1.866   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.536  -3.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.283  -4.478   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.775  -4.478   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.521  -5.722   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.674   4.229   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.803   7.091   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.808   6.096   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.181   4.602   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.061   3.484   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.431   3.857   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.803   5.349   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.686   6.469   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.059   7.962   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   15   19   21                                                  
CONECT   21    8   20   22                                                  
CONECT   22   21   25                                                       
CONECT   23   24                                                            
CONECT   24   19   23   25                                                  
CONECT   25   22   24   26                                                  
CONECT   26   25                                                            
CONECT   27   12                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   29   33   35                                                  
CONECT   35    6   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   53                                                  
CONECT   38   37                                                            
CONECT   39   42                                                            
CONECT   40   41                                                            
CONECT   41   40   42   46                                                  
CONECT   42   39   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   31   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   41   45   47                                                  
CONECT   47   46                                                            
CONECT   48   51                                                            
CONECT   49   50                                                            
CONECT   50   49   51   55                                                  
CONECT   51   48   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   37   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   50   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-a-D-glucopyranose	HMDB
3,4,5,12,21,22,23-Heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₆O₂₂

Average Mass

786.5570 Da

Monoisotopic Mass

786.09157 Da

IUPAC Name

3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

Traditional Name

3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2

InChI Key

NLDMNSXOCDLTTB-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, 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
Balanophora japonica	LOTUS Database	35616633
Balanophora laxiflora	LOTUS Database	35616633
Corylus heterophylla	Plant	KNApSAcK
Juglans regia	LOTUS Database	35616633
Reaumuria hirtella	LOTUS Database	35616633
Schima wallichii	LOTUS Database	35616633
Tamarix nilotica	LOTUS Database	35616633
Vachellia tortilis	LOTUS Database	35616633
Woodfordia fruticosa	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) 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

Not Available

Substituents

Not Available

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	2.67	ALOGPS
logP	2.68	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	377.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	178.06 m³·mol⁻¹	ChemAxon
Polarizability	69.51 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

HMDB0039264

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018805

KNApSAcK ID

Not Available

Chemspider ID

413780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

471120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose (NP0084740)

MOL for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

3D MOL for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

3D SDF for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

3D-SDF for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

PDB for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

3D PDB for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

SMILES for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

INCHI for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

Structure for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)

3D Structure for NP0084740 (1,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-alpha-D-glucopyranose)