NP-MRD: Showing NP-Card for Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside) (NP0053859)

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Record Information

Version

2.0

Created at

2022-04-28 00:23:16 UTC

Updated at

2022-04-28 00:23:16 UTC

NP-MRD ID

NP0053859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside)

Description

Kaempferol 3-(2'',3''-diacetyl-4''-(z)-p-coumaryl-6''-(e)-p-coumarylglucoside) belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Thus, kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(e)-p-coumarylglucoside) is considered to be a flavonoid. Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside) is found in Quercus canariensis, Quercus laurifolia, Quercus robur, Quercus rubra and Quercus suber . Based on a literature review very few articles have been published on Kaempferol 3-(2'',3''-diacetyl-4''-(z)-p-coumaryl-6''-(e)-p-coumarylglucoside).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202232D          

 60 65  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  6  0  0  0
 32 33  1  0  0  0  0
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M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -2.1237    4.8183   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282202232D          

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    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 32  1  6  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 15 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 14 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 55 58  1  0  0  0  0
  3 59  1  0  0  0  0
  1 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](OC(=O)\C=C/C2=CC=C(O)C=C2)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O17/c1-22(44)55-41-39(59-35(52)18-8-25-5-13-28(47)14-6-25)33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41)56-23(2)45)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42-,43+/m1/s1

> <INCHI_KEY>
QFYWXPXFEBIELC-ASZZAFOJSA-N

> <FORMULA>
C43H36O17

> <MOLECULAR_WEIGHT>
824.744

> <EXACT_MASS>
824.195249699

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
80.36976575303572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
6.501631638999999

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.845558944877152

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371529249735511

> <JCHEM_PKA_STRONGEST_BASIC>
-4.299351521455178

> <JCHEM_POLAR_SURFACE_AREA>
251.10999999999993

> <JCHEM_REFRACTIVITY>
208.6948

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+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       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -7.700   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  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   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  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   60                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   44                                                  
CONECT   16   15   17   32                                                  
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                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   16   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   40                                                            
CONECT   44   15   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   14   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    8   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   55                                                            
CONECT   59    3                                                            
CONECT   60    1                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₆O₁₇

Average Mass

824.7440 Da

Monoisotopic Mass

824.19525 Da

IUPAC Name

[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](OC(=O)\C=C/C2=CC=C(O)C=C2)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C43H36O17/c1-22(44)55-41-39(59-35(52)18-8-25-5-13-28(47)14-6-25)33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41)56-23(2)45)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42-,43+/m1/s1

InChI Key

QFYWXPXFEBIELC-ASZZAFOJSA-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
Quercus canariensis	Plant	KNApSAcK
Quercus laurifolia	LOTUS Database	35616633
Quercus robur	LOTUS Database	35616633
Quercus rubra	Plant	KNApSAcK
Quercus suber	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Coumaric acid ester
Tetracarboxylic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	4.81	ALOGPS
logP	6.5	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	251.11 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	208.69 m³·mol⁻¹	ChemAxon
Polarizability	80.37 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

C00005858

Chemspider ID

8593440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10418008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside) (NP0053859)

MOL for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

3D MOL for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

3D SDF for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

3D-SDF for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

PDB for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

3D PDB for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

SMILES for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

INCHI for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

Structure for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))

3D Structure for NP0053859 (Kaempferol 3-(2'',3''-diacetyl-4''-(Z)-p-coumaryl-6''-(E)-p-coumarylglucoside))