NP-MRD: Showing NP-Card for Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside (NP0060366)

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Record Information

Version

2.0

Created at

2022-04-28 05:25:59 UTC

Updated at

2022-04-28 05:25:59 UTC

NP-MRD ID

NP0060366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside

Description

Isoorientin 7-o-(6'''-o-(e)-feruloyl)glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, isoorientin 7-O-(6'''-O-(e)-feruloyl)glucoside is considered to be a flavonoid. Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside is found in Hordeum vulgare . Based on a literature review very few articles have been published on Isoorientin 7-o-(6'''-o-(e)-feruloyl)glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207262D          

 56 61  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282207262D          

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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  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
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    2.8579    2.4750    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  2  0  0  0  0
  4  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
  3 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
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 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 34  1  6  0  0  0
 15 35  1  1  0  0  0
 14 36  1  6  0  0  0
 37  9  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 40 45  1  1  0  0  0
 39 46  1  6  0  0  0
 38 47  1  1  0  0  0
  8 48  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  0  0  0  0
 51 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-51-21-8-14(2-5-17(21)40)3-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-20(53-22)15-4-6-16(39)18(41)9-15)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
CRZJAZVDNXUPOH-GUYJOIMPSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.692

> <EXACT_MASS>
786.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
76.70079665984142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
-0.04961105566666768

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.681282317832615

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.873371991502374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126466522789

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
188.16930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002   1.540   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       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2    7   49                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1                                                       
CONECT    8    4    9   48                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    3                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   27   33                                                       
CONECT   33   32                                                            
CONECT   34   16                                                            
CONECT   35   15                                                            
CONECT   36   14                                                            
CONECT   37    9   38   42                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   38                                                            
CONECT   48    8                                                            
CONECT   49    1   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   52                                                            
CONECT   56   51                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈O₁₉

Average Mass

786.6920 Da

Monoisotopic Mass

786.20073 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C37H38O19/c1-51-21-8-14(2-5-17(21)40)3-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-20(53-22)15-4-6-16(39)18(41)9-15)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37-/m1/s1

InChI Key

CRZJAZVDNXUPOH-GUYJOIMPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hordeum vulgare	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Chromone
Glycosyl compound
C-glycosyl compound
O-glycosyl compound
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Anisole
Catechol
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Ether
Dialkyl ether
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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	1.13	ALOGPS
logP	-0.05	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	188.17 m³·mol⁻¹	ChemAxon
Polarizability	76.7 Å³	ChemAxon
Number of Rings	6	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

C00014097

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

101227526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside (NP0060366)

MOL for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

3D MOL for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

3D SDF for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

3D-SDF for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

PDB for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

3D PDB for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

SMILES for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

INCHI for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

Structure for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)

3D Structure for NP0060366 (Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside)