NP-MRD: Showing NP-Card for [3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate (NP0201838)

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Record Information

Version

2.0

Created at

2022-09-04 20:56:47 UTC

Updated at

2022-09-04 20:56:47 UTC

NP-MRD ID

NP0201838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

Description

[3,5-Dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate 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. [3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate is found in Castanopsis cuspidata. Based on a literature review very few articles have been published on [3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222562D          

 77 83  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 22  1  0  0  0  0
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  5 24  1  0  0  0  0
  2 25  1  0  0  0  0
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M  END

     RDKit          3D

123129  0  0  0  0  0  0  0  0999 V2000
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    9.4532    0.4046    0.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7055    0.2831   -0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042222562D          

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 31 77  2  0  0  0  0
 25 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C=C(O)C(O)=C4O)C(=O)OCC4=CC(O)=C(OC5OC(COC(=O)C6=CC(O)=C(O)C(O)=C6)C(O)C(O)C5O)C(O)=C4)=C3)C=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H46O30/c48-10-28-33(60)35(62)38(65)46(74-28)76-41-23(53)1-14(2-24(41)54)11-70-44(68)17-7-21(51)31(58)27(8-17)73-40-18(9-22(52)32(59)37(40)64)45(69)71-12-15-3-25(55)42(26(56)4-15)77-47-39(66)36(63)34(61)29(75-47)13-72-43(67)16-5-19(49)30(57)20(50)6-16/h1-9,28-29,33-36,38-39,46-66H,10-13H2

> <INCHI_KEY>
XWZSNOLBNDXJDI-UHFFFAOYSA-N

> <FORMULA>
C47H46O30

> <MOLECULAR_WEIGHT>
1090.855

> <EXACT_MASS>
1090.207390081

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
102.1921076076447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.6386823203333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.630427448667746

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.638458359241894

> <JCHEM_PKA_STRONGEST_BASIC>
-5.491697500915181

> <JCHEM_POLAR_SURFACE_AREA>
509.4200000000002

> <JCHEM_REFRACTIVITY>
247.418

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
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HETATM    2  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.003 -20.790   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.337 -27.720   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -17.338 -28.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -16.004 -30.800   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.337 -32.340   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.669 -30.800   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -29.341   0.000   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -26.674   0.000   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -26.674   1.540   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -21.339  -0.000   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5                                                       
CONECT   25    2   26   77                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   77                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   75                                                  
CONECT   34   33   35   70                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   69                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   67                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   65                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   61                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   52                                                       
CONECT   61   47   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   45   66                                                  
CONECT   66   65                                                            
CONECT   67   43   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   39                                                       
CONECT   70   34   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   33   76                                                  
CONECT   76   75                                                            
CONECT   77   31   25                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

View in JSmol

Synonyms

Value	Source
[3,5-Dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₇H₄₆O₃₀

Average Mass

1090.8550 Da

Monoisotopic Mass

1090.20739 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(C=C(O)C(O)=C4O)C(=O)OCC4=CC(O)=C(OC5OC(COC(=O)C6=CC(O)=C(O)C(O)=C6)C(O)C(O)C5O)C(O)=C4)=C3)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H46O30/c48-10-28-33(60)35(62)38(65)46(74-28)76-41-23(53)1-14(2-24(41)54)11-70-44(68)17-7-21(51)31(58)27(8-17)73-40-18(9-22(52)32(59)37(40)64)45(69)71-12-15-3-25(55)42(26(56)4-15)77-47-39(66)36(63)34(61)29(75-47)13-72-43(67)16-5-19(49)30(57)20(50)6-16/h1-9,28-29,33-36,38-39,46-66H,10-13H2

InChI Key

XWZSNOLBNDXJDI-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
Castanopsis cuspidata	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

Substituents

Hydrolyzable tannin
Phenolic glycoside
Galloyl ester
Diphenylether
Gallic acid or derivatives
O-glycosyl compound
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
Glycosyl compound
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Benzyloxycarbonyl
Benzoate ester
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Benzoyl
Catechol
Phenol ether
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.64	ChemAxon
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	509.42 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	247.42 m³·mol⁻¹	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

14057216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate (NP0201838)

MOL for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

3D MOL for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

3D SDF for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

3D-SDF for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

PDB for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

3D PDB for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

SMILES for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

INCHI for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

Structure for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)

3D Structure for NP0201838 ([3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate)