NP-MRD: Showing NP-Card for 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid (NP0232598)

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Record Information

Version

2.0

Created at

2022-09-06 13:53:08 UTC

Updated at

2022-09-06 13:53:08 UTC

NP-MRD ID

NP0232598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

Description

Tricin 7-diglucuronoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Tricin 7-diglucuronoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Tricin 7-diglucuronoside has been detected, but not quantified in, pulses. 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid is found in Medicago sativa and Medicago truncatula. This could make tricin 7-diglucuronoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241211082D          

 48 52  0  0  0  0            999 V2000
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 44 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 02241211082D          

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   -2.4998    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 46  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 39  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 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-29-25(21(36)20(35)24(47-29)27(40)41)48-28-22(37)18(33)19(34)23(46-28)26(38)39/h3-7,18-25,28-30,32-37H,1-2H3,(H,38,39)(H,40,41)

> <INCHI_KEY>
RDNMWJOGZVGRGW-UHFFFAOYSA-N

> <FORMULA>
C29H30O19

> <MOLECULAR_WEIGHT>
682.5371

> <EXACT_MASS>
682.138128778

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
64.04281045915198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-1.0070080606666656

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.221253044138321

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5995662165673723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7322955043211996

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
150.1328

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.000   0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.334   1.155   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.334   2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.666   3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.666   5.005   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.001   5.775   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.666  -4.235   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.001  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.333  -4.235   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.333  -5.775   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.003  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.668  -1.925   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.333  -1.155   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.001  -1.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.666  -1.155   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.666   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.001   1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.001   2.695   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.333   3.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.668  -3.465   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.003  -4.235   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.333   0.385   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.667   5.005   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.667   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.665   2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.665   1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.002   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.002   2.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.337   3.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.669   2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.669   1.155   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.337   0.385   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.337   5.005   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.670  -4.235   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.336  -3.465   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.336  -1.925   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.004  -1.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.004   0.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.336   1.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.670   0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.670  -1.155   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.005  -1.925   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.005   1.155   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.337   0.385   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.332   5.775   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.337  -1.925   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.003   0.385   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   14                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9                                                            
CONECT   11   12   47   48                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    2   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18    4   17   19                                                  
CONECT   19   18                                                            
CONECT   20    9   12   21                                                  
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   24                                                            
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26    1   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   28   32                                                       
CONECT   34   30                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   32   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   37   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44                                                            
CONECT   46    5                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
6-[(6-Carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₉H₃₀O₁₉

Average Mass

682.5371 Da

Monoisotopic Mass

682.13813 Da

IUPAC Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-29-25(21(36)20(35)24(47-29)27(40)41)48-28-22(37)18(33)19(34)23(46-28)26(38)39/h3-7,18-25,28-30,32-37H,1-2H3,(H,38,39)(H,40,41)

InChI Key

RDNMWJOGZVGRGW-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
Medicago sativa	LOTUS Database	35616633
Medicago truncatula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	0.93	ALOGPS
logP	-1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.13 m³·mol⁻¹	ChemAxon
Polarizability	64.04 Å³	ChemAxon
Number of Rings	5	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

HMDB0037460

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016522

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

131752191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid (NP0232598)

MOL for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

PDB for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

SMILES for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

INCHI for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

Structure for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0232598 (5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)