NP-MRD: Showing NP-Card for 6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0247889)

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Record Information

Version

2.0

Created at

2022-09-07 09:54:10 UTC

Updated at

2022-09-07 09:54:10 UTC

NP-MRD ID

NP0247889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[(2-{4-[(6-{[(2-Carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. 6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Centaurea cyanus. 6-[(2-{4-[(6-{[(2-Carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502502D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251502502D          

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   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  2  0  0  0  0
 27 46  1  0  0  0  0
 46 47  1  0  0  0  0
 23 47  1  0  0  0  0
 15 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3O2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)

> <INCHI_KEY>
KWPZKEPPMDOLFK-UHFFFAOYSA-N

> <FORMULA>
C30H30O19

> <MOLECULAR_WEIGHT>
694.551

> <EXACT_MASS>
694.138128746

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.84417421927897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-1.1758186586666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.486595811261137

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.653616483762278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
305.73

> <JCHEM_REFRACTIVITY>
152.56570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15                                                       
CONECT   15   14   16   48                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   47                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   46                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40                                                            
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   31   46                                                       
CONECT   46   45   27   47                                                  
CONECT   47   46   23                                                       
CONECT   48   15    2   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₀H₃₀O₁₉

Average Mass

694.5510 Da

Monoisotopic Mass

694.13813 Da

IUPAC Name

6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3O2)C1O

InChI Identifier

InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43)

InChI Key

KWPZKEPPMDOLFK-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
Centaurea cyanus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Hydroxy acid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
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	-0.26	ALOGPS
logP	-1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	305.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	152.57 m³·mol⁻¹	ChemAxon
Polarizability	64.84 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

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

74977527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0247889)

MOL for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0247889 (6-[(2-{4-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)