NP-MRD: Showing NP-Card for (2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid (NP0305739)

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Record Information

Version

2.0

Created at

2022-09-10 21:48:12 UTC

Updated at

2022-09-10 21:48:12 UTC

NP-MRD ID

NP0305739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid

Description

(2S)-2-[(3S,4S)-3,7,8-trihydroxy-5-({[(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanedioic acid 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. (2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid is found in Capparis moonii. Based on a literature review very few articles have been published on (2S)-2-[(3S,4S)-3,7,8-trihydroxy-5-({[(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223482D          

 69 74  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5223    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    1.0660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
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  9 68  1  0  0  0  0
 68 69  1  1  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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 58 98  1  0
M  END


  Mrv1652309102223482D          

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 66 68  1  0  0  0  0
  9 68  1  0  0  0  0
 68 69  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0305739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=C3[C@H]([C@H](CC(O)=O)C(O)=O)[C@H](O)C(=O)OC3=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H34O28/c42-15-1-10(2-16(43)26(15)51)36(59)64-9-22-30(55)33(67-37(60)11-3-17(44)27(52)18(45)4-11)34(41(65-22)69-38(61)12-5-19(46)28(53)20(47)6-12)68-39(62)14-7-21(48)29(54)32-25(14)24(31(56)40(63)66-32)13(35(57)58)8-23(49)50/h1-7,13,22,24,30-31,33-34,41-48,51-56H,8-9H2,(H,49,50)(H,57,58)/t13-,22+,24-,30+,31-,33-,34+,41-/m0/s1

> <INCHI_KEY>
IOBQWESJPPRNMC-KHDMRFMJSA-N

> <FORMULA>
C41H34O28

> <MOLECULAR_WEIGHT>
974.695

> <EXACT_MASS>
974.123660455

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
87.82158940001699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S,4S)-3,7,8-trihydroxy-5-({[(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanedioic acid

> <JCHEM_LOGP>
2.557912265333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.465099735933399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0118422150489677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.781475359336302

> <JCHEM_POLAR_SURFACE_AREA>
478.3200000000001

> <JCHEM_REFRACTIVITY>
214.46970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,4S)-3,7,8-trihydroxy-5-({[(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.704   1.371   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.708   2.947   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.175   1.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.651   0.525   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.620  -0.619   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.096  -2.084   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.066  -3.228   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.602  -2.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.633  -1.260   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.139  -1.580   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.170  -0.435   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.615  -3.044   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.121  -3.365   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.585  -4.189   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.061  -5.654   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.078  -3.869   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.157   0.205   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.187   1.349   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.694   1.029   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.724   2.174   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.231   1.854   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.706   0.389   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.261   2.998   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.785   4.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.816   5.607   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.340   7.072   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.322   5.287   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.352   6.431   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.798   3.822   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.304   3.502   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.767   2.678   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.712   2.814   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.742   3.959   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.205   3.134   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.729   4.599   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.760   5.743   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.266   5.423   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.284   7.208   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.778   7.528   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.302   8.993   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.795   9.313   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.332  10.137   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.856  11.602   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.838   9.817   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.869  10.961   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.314   8.352   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.829  -3.842   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   68                                                  
CONECT   10    9   11   64                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29   16   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35                                                       
CONECT   44   30   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   15   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   50                                                       
CONECT   59   11   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   10   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66    9   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(3S,4S)-3,7,8-Trihydroxy-5-({[(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanedioate	Generator

Chemical Formula

C₄₁H₃₄O₂₈

Average Mass

974.6950 Da

Monoisotopic Mass

974.12366 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=C3[C@H]([C@H](CC(O)=O)C(O)=O)[C@H](O)C(=O)OC3=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H34O28/c42-15-1-10(2-16(43)26(15)51)36(59)64-9-22-30(55)33(67-37(60)11-3-17(44)27(52)18(45)4-11)34(41(65-22)69-38(61)12-5-19(46)28(53)20(47)6-12)68-39(62)14-7-21(48)29(54)32-25(14)24(31(56)40(63)66-32)13(35(57)58)8-23(49)50/h1-7,13,22,24,30-31,33-34,41-48,51-56H,8-9H2,(H,49,50)(H,57,58)/t13-,22+,24-,30+,31-,33-,34+,41-/m0/s1

InChI Key

IOBQWESJPPRNMC-KHDMRFMJSA-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
Capparis moonii	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
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
3,4-dihydrocoumarin
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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
logP	2.56	ChemAxon
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	478.32 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	214.47 m³·mol⁻¹	ChemAxon
Polarizability	87.82 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

162929510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid (NP0305739)

MOL for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

3D MOL for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

3D SDF for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

3D-SDF for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

PDB for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

3D PDB for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

SMILES for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

INCHI for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

Structure for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)

3D Structure for NP0305739 ((2s)-2-[(3s,4s)-3,7,8-trihydroxy-5-({[(2s,3r,4s,5r,6r)-5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-1-benzopyran-4-yl]butanedioic acid)