NP-MRD: Showing NP-Card for 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one (NP0163615)

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Record Information

Version

2.0

Created at

2022-09-02 22:18:35 UTC

Updated at

2022-09-02 22:18:35 UTC

NP-MRD ID

NP0163615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

Description

5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501392D          

 62 69  0  0  0  0            999 V2000
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   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
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    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 33 34  2  0  0  0  0
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 37 55  1  0  0  0  0
 55 56  1  0  0  0  0
 33 56  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
   -2.1370    3.4631    2.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    2.5738    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    2.6264    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    1.6628   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.7413   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.6016   -2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    0.6017   -3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    1.7425   -4.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.7925   -5.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0163615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C(=C3O2)C2=CC(=CC=C2O)C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-17-4-1-15(2-5-17)26-12-25(50)33-23(48)10-22(47)31(40(33)60-26)19-7-16(3-6-20(19)45)27-11-24(49)32-21(46)8-18(9-28(32)59-27)58-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2

> <INCHI_KEY>
DWHDQHPHIGVYHP-UHFFFAOYSA-N

> <FORMULA>
C42H38O20

> <MOLECULAR_WEIGHT>
862.746

> <EXACT_MASS>
862.195643624

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
84.76779862219742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.5512216266666664

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.252436848056385

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.222525428034845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946580048394

> <JCHEM_POLAR_SURFACE_AREA>
332.28000000000003

> <JCHEM_REFRACTIVITY>
209.19480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
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HETATM    2  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
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HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
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HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   17   25                                                  
CONECT   25   24   13                                                       
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   28   34   56                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   55                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   41   55                                                       
CONECT   55   54   37   56                                                  
CONECT   56   55   33                                                       
CONECT   57    5   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₈O₂₀

Average Mass

862.7460 Da

Monoisotopic Mass

862.19564 Da

IUPAC Name

5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C(=C3O2)C2=CC(=CC=C2O)C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-17-4-1-15(2-5-17)26-12-25(50)33-23(48)10-22(47)31(40(33)60-26)19-7-16(3-6-20(19)45)27-11-24(49)32-21(46)8-18(9-28(32)59-27)58-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2

InChI Key

DWHDQHPHIGVYHP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Flavonoid-7-o-glycoside
Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Oxane
Monocyclic benzene moiety
Pyran
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen 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	2.07	ALOGPS
logP	0.55	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	332.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	209.19 m³·mol⁻¹	ChemAxon
Polarizability	84.77 Å³	ChemAxon
Number of Rings	8	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 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one (NP0163615)

MOL for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

3D MOL for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

3D SDF for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

3D-SDF for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

PDB for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

3D PDB for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

SMILES for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

INCHI for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

Structure for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)

3D Structure for NP0163615 (5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one)