NP-MRD: Showing NP-Card for 6-Hydroxykaempferol 3-beta-rutinoside (NP0137836)

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Record Information

Version

2.0

Created at

2022-05-31 16:35:40 UTC

Updated at

2022-05-31 16:35:41 UTC

NP-MRD ID

NP0137836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Hydroxykaempferol 3-beta-rutinoside

Description

5,6,7,4'-Tetrahydroxyflavonol-3-O-rutinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, 5,6,7,4'-tetrahydroxyflavonol-3-O-rutinoside is considered to be a flavonoid. 5,6,7,4'-Tetrahydroxyflavonol-3-O-rutinoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 6-Hydroxykaempferol 3-beta-rutinoside is found in Daphniphyllum calycinum. 6-Hydroxykaempferol 3-beta-rutinoside was first documented in 1998 (PMID: 9599286). Based on a literature review very few articles have been published on 5,6,7,4'-tetrahydroxyflavonol-3-O-rutinoside (PMID: 34480843).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652305312218352D          

 53 57  0  0  1  0            999 V2000
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  6  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652305312218352D          

 53 57  0  0  1  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
    2.8579   -1.6500    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  6  0  0  0
 48 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0137836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=C(C(O)=C(O)C(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-15(30)20(35)22(37)26(40-8)39-7-13-17(32)21(36)23(38)27(42-13)43-25-19(34)14-12(6-11(29)16(31)18(14)33)41-24(25)9-2-4-10(28)5-3-9/h2-6,8,13,15,17,20-23,26-33,35-38H,7H2,1H3/t8-,13+,15-,17+,20+,21-,22+,23+,26+,27-/m0/s1

> <INCHI_KEY>
QYRJNVCANQPMCH-QGAVNTNWSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.52885880604348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
-0.8687609749999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.000068469750925

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.555963971846389

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+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   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.335   3.080   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   53  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   51                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   45                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   42                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   36                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   19   15   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   12   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39    9   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    5   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48    2   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
5,6,7,4'-Tetrahydroxyflavonol 3-O-rutinoside	MeSH
5,6,7,4'-Tetrahydroxy-flavonol 3-O-rutinoside	MeSH

Chemical Formula

C₂₇H₃₀O₁₆

Average Mass

610.5210 Da

Monoisotopic Mass

610.15338 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

205527-00-0

SMILES

[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=C(C(O)=C(O)C(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C27H30O16/c1-8-15(30)20(35)22(37)26(40-8)39-7-13-17(32)21(36)23(38)27(42-13)43-25-19(34)14-12(6-11(29)16(31)18(14)33)41-24(25)9-2-4-10(28)5-3-9/h2-6,8,13,15,17,20-23,26-33,35-38H,7H2,1H3/t8-,13+,15-,17+,20+,21-,22+,23+,26+,27-/m0/s1

InChI Key

QYRJNVCANQPMCH-QGAVNTNWSA-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
Daphniphyllum calycinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

rutinoside (CHEBI:66215 )
disaccharide derivative (CHEBI:66215 )
glycosyloxyflavone (CHEBI:66215 )
tetrahydroxyflavone (CHEBI:66215 )

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

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

8546982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10371537

PDB ID

Not Available

ChEBI ID

66215

Good Scents ID

Not Available

References

General References

Toul F, Moussouni S, Ghembaza N, Zitouni A, Djendar A, Atik-Bekkara F, Kokkalou E: Identification of phenolic compounds in the buds of Algerian Pistacia atlantica desf. Subsp. atlantica by antioxidant activity guided fractionation. J Complement Integr Med. 2021 Sep 6. pii: jcim-2021-0336. doi: 10.1515/jcim-2021-0336. [PubMed:34480843 ]
Gamez EJ, Luyengi L, Lee SK, Zhu LF, Zhou BN, Fong HH, Pezzuto JM, Kinghorn AD: Antioxidant flavonoid glycosides from Daphniphyllum calycinum. J Nat Prod. 1998 May;61(5):706-8. doi: 10.1021/np9800203. [PubMed:9599286 ]

Showing NP-Card for 6-Hydroxykaempferol 3-beta-rutinoside (NP0137836)

MOL for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

3D MOL for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

3D SDF for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

3D-SDF for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

PDB for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

3D PDB for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

SMILES for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

INCHI for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

Structure for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)

3D Structure for NP0137836 (6-Hydroxykaempferol 3-beta-rutinoside)