NP-MRD: Showing NP-Card for 1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate (NP0221469)

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Record Information

Version

2.0

Created at

2022-09-05 23:03:22 UTC

Updated at

2022-09-05 23:03:22 UTC

NP-MRD ID

NP0221469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate

Description

1,3-Bis{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate is found in Equisetum arvense. Based on a literature review very few articles have been published on 1,3-bis{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201032D          

 69 76  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
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  9 10  1  0  0  0  0
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 68 69  1  6  0  0  0
M  END

     RDKit          3D

109116  0  0  0  0  0  0  0  0999 V2000
    3.0952    2.4467    1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.4763    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8381   -2.3675    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062201032D          

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M  END
> <DATABASE_ID>
NP0221469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)OC[C@H]2O[C@@H](OC3=C4C(=O)C=C(OC4=CC(O)=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](OC2=C3C(=O)C=C(OC3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H40O24/c46-18-7-28-36(24(52)11-26(64-28)16-1-3-20(48)22(50)5-16)30(9-18)66-44-42(60)40(58)38(56)32(68-44)14-62-34(54)13-35(55)63-15-33-39(57)41(59)43(61)45(69-33)67-31-10-19(47)8-29-37(31)25(53)12-27(65-29)17-2-4-21(49)23(51)6-17/h1-12,32-33,38-51,56-61H,13-15H2/t32-,33-,38-,39-,40+,41+,42-,43-,44-,45-/m1/s1

> <INCHI_KEY>
IQHRNDPVPGAXGD-NLSYAMFWSA-N

> <FORMULA>
C45H40O24

> <MOLECULAR_WEIGHT>
964.791

> <EXACT_MASS>
964.190952168

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
91.67582413761582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate

> <JCHEM_LOGP>
-0.03206358166666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.821074506541342

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.224710295115738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954078165048789

> <JCHEM_POLAR_SURFACE_AREA>
384.88000000000005

> <JCHEM_REFRACTIVITY>
226.08180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.670 -11.550   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     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   19   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   17                                                  
CONECT   32   10   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    8   37                                                  
CONECT   37   36                                                            
CONECT   38    2   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   68                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   64                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   63                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   63                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   51   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   52                                                       
CONECT   60   51   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   44   49                                                  
CONECT   64   42   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   40   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END

View in JSmol

Synonyms

Value	Source
1,3-Bis{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioic acid	Generator

Chemical Formula

C₄₅H₄₀O₂₄

Average Mass

964.7910 Da

Monoisotopic Mass

964.19095 Da

IUPAC Name

1,3-bis{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate

Traditional Name

1,3-bis{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)OC[C@H]2O[C@@H](OC3=C4C(=O)C=C(OC4=CC(O)=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](OC2=C3C(=O)C=C(OC3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O

InChI Identifier

InChI=1S/C45H40O24/c46-18-7-28-36(24(52)11-26(64-28)16-1-3-20(48)22(50)5-16)30(9-18)66-44-42(60)40(58)38(56)32(68-44)14-62-34(54)13-35(55)63-15-33-39(57)41(59)43(61)45(69-33)67-31-10-19(47)8-29-37(31)25(53)12-27(65-29)17-2-4-21(49)23(51)6-17/h1-12,32-33,38-51,56-61H,13-15H2/t32-,33-,38-,39-,40+,41+,42-,43-,44-,45-/m1/s1

InChI Key

IQHRNDPVPGAXGD-NLSYAMFWSA-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
Equisetum arvense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-5-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Pyran
Monosaccharide
Oxane
Vinylogous ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
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	-0.032	ChemAxon
pKa (Strongest Acidic)	6.22	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	384.88 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	226.08 m³·mol⁻¹	ChemAxon
Polarizability	91.68 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

163018591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate (NP0221469)

MOL for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

3D MOL for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

3D SDF for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

3D-SDF for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

PDB for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

3D PDB for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

SMILES for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

INCHI for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

Structure for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)

3D Structure for NP0221469 (1,3-bis{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} propanedioate)