NP-MRD: Showing NP-Card for 5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid (NP0229689)

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Record Information

Version

2.0

Created at

2022-09-06 09:51:51 UTC

Updated at

2022-09-06 09:51:51 UTC

NP-MRD ID

NP0229689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

6-({2-Carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-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. 5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid is found in Medicago truncatula. 6-({2-Carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-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


  Mrv1533004171521512D          

 69 75  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   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  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
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    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    1.4289   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 52 50  1  4  0  0  0
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 18 67  1  0  0  0  0
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 68 69  1  0  0  0  0
 10 69  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
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    9.6566   -0.0536    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171521512D          

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M  END
> <DATABASE_ID>
NP0229689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O26/c1-61-22-10-15(5-8-18(22)45)21-13-20(47)25-19(46)11-17(12-23(25)63-21)62-42-36(29(52)28(51)34(67-42)39(57)58)69-43-37(64-24(48)9-4-14-2-6-16(44)7-3-14)32(31(54)35(68-43)40(59)60)65-41-30(53)26(49)27(50)33(66-41)38(55)56/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)

> <INCHI_KEY>
VMRUELIQBFPWSB-UHFFFAOYSA-N

> <FORMULA>
C43H42O26

> <MOLECULAR_WEIGHT>
974.783

> <EXACT_MASS>
974.196431472

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
91.15268414695561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
0.43042749366666677

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9342953427362706

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4343570610834764

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5338647837849395

> <JCHEM_POLAR_SURFACE_AREA>
411.18000000000006

> <JCHEM_REFRACTIVITY>
217.49890000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   69                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   68                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   67                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   64                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   48                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   61                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43                                                            
CONECT   45   38   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   34   29   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
CONECT   61   31   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   22   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   18   68                                                       
CONECT   68   67   14   69                                                  
CONECT   69   68   10                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Value	Source
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₃H₄₂O₂₆

Average Mass

974.7830 Da

Monoisotopic Mass

974.19643 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C43H42O26/c1-61-22-10-15(5-8-18(22)45)21-13-20(47)25-19(46)11-17(12-23(25)63-21)62-42-36(29(52)28(51)34(67-42)39(57)58)69-43-37(64-24(48)9-4-14-2-6-16(44)7-3-14)32(31(54)35(68-43)40(59)60)65-41-30(53)26(49)27(50)33(66-41)38(55)56/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)

InChI Key

VMRUELIQBFPWSB-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 truncatula	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
Oligosaccharide
Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Coumaric acid ester
Tetracarboxylic acid or derivatives
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Styrene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Beta-hydroxy acid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Hydroxy acid
Benzenoid
Pyran
Oxane
Fatty acyl
Monocyclic benzene moiety
Enoate ester
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Polyol
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	1.76	ALOGPS
logP	0.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	411.18 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	217.5 m³·mol⁻¹	ChemAxon
Polarizability	91.15 Å³	ChemAxon
Number of Rings	7	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

Not Available

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-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid (NP0229689)

MOL for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

PDB for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

SMILES for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

INCHI for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

Structure for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0229689 (5-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid)