Np mrd loader

Showing NP-Card for Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside (NP0047463)

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Record Information
Version2.0
Created at2022-03-17 20:40:38 UTC
Updated at2022-03-17 20:40:38 UTC
NP-MRD IDNP0047463
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside
DescriptionKaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside 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. Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside has been detected, but not quantified in, brassicas and cauliflowers. Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside is found in Brassica oleracea . This could make kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)


  Mrv0541 05061306412D          

 77 84  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)

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3D SDF for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)

  Mrv0541 05061306412D          

 77 84  0  0  0  0            999 V2000
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    2.8579   -1.6500    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  2  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28  8  1  0  0  0  0
 29 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39 37  1  0  0  0  0
 40 17  1  0  0  0  0
 41 27  1  0  0  0  0
 41 37  1  0  0  0  0
 42 33  1  0  0  0  0
 42 40  2  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 45 39  1  0  0  0  0
 46 38  1  0  0  0  0
 47 43  1  0  0  0  0
 48 44  1  0  0  0  0
 49 12  1  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 15  1  0  0  0  0
 53 18  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 28  2  0  0  0  0
 58 30  1  0  0  0  0
 59 31  1  0  0  0  0
 60 32  1  0  0  0  0
 61 33  2  0  0  0  0
 62 34  1  0  0  0  0
 63 35  1  0  0  0  0
 64 36  1  0  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 19  1  0  0  0  0
 68 45  1  0  0  0  0
 69 23  1  0  0  0  0
 69 40  1  0  0  0  0
 70 24  1  0  0  0  0
 70 46  1  0  0  0  0
 71 25  1  0  0  0  0
 71 47  1  0  0  0  0
 72 26  1  0  0  0  0
 72 48  1  0  0  0  0
 73 27  1  0  0  0  0
 73 45  1  0  0  0  0
 74 28  1  0  0  0  0
 74 43  1  0  0  0  0
 75 41  1  0  0  0  0
 75 46  1  0  0  0  0
 76 42  1  0  0  0  0
 76 48  1  0  0  0  0
 77 44  1  0  0  0  0
 77 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC(O)=C(O)C=C5)C4=O)=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+

> <INCHI_KEY>
CZBTUCJIUINASC-KRXBUXKQSA-N

> <FORMULA>
C48H56O29

> <MOLECULAR_WEIGHT>
1096.9408

> <EXACT_MASS>
1096.29072583

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
104.6178480718739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-3.2242492843333337

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.644161899470445

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.069304176434416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858406543472855

> <JCHEM_POLAR_SURFACE_AREA>
470.35000000000025

> <JCHEM_REFRACTIVITY>
247.79510000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)
Download
PDB for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   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      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    7   16                                                       
CONECT    2    8   16                                                       
CONECT    3    5   17                                                       
CONECT    4    6   17                                                       
CONECT    5    3   18                                                       
CONECT    6    4   18                                                       
CONECT    7    1   20                                                       
CONECT    8    2   28                                                       
CONECT    9   16   21                                                       
CONECT   10   19   22                                                       
CONECT   11   19   23                                                       
CONECT   12   24   49                                                       
CONECT   13   25   50                                                       
CONECT   14   26   51                                                       
CONECT   15   27   52                                                       
CONECT   16    1    2    9                                                  
CONECT   17    3    4   40                                                  
CONECT   18    5    6   53                                                  
CONECT   19   10   11   68                                                  
CONECT   20    7   21   54                                                  
CONECT   21    9   20   55                                                  
CONECT   22   10   29   56                                                  
CONECT   23   11   29   69                                                  
CONECT   24   12   30   70                                                  
CONECT   25   13   31   71                                                  
CONECT   26   14   32   72                                                  
CONECT   27   15   41   73                                                  
CONECT   28    8   57   74                                                  
CONECT   29   22   23   33                                                  
CONECT   30   24   34   58                                                  
CONECT   31   25   35   59                                                  
CONECT   32   26   36   60                                                  
CONECT   33   29   42   61                                                  
CONECT   34   30   38   62                                                  
CONECT   35   31   43   63                                                  
CONECT   36   32   44   64                                                  
CONECT   37   39   41   65                                                  
CONECT   38   34   46   66                                                  
CONECT   39   37   45   67                                                  
CONECT   40   17   42   69                                                  
CONECT   41   27   37   75                                                  
CONECT   42   33   40   76                                                  
CONECT   43   35   47   74                                                  
CONECT   44   36   48   77                                                  
CONECT   45   39   68   73                                                  
CONECT   46   38   70   75                                                  
CONECT   47   43   71   77                                                  
CONECT   48   44   72   76                                                  
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   19   45                                                       
CONECT   69   23   40                                                       
CONECT   70   24   46                                                       
CONECT   71   25   47                                                       
CONECT   72   26   48                                                       
CONECT   73   27   45                                                       
CONECT   74   28   43                                                       
CONECT   75   41   46                                                       
CONECT   76   42   48                                                       
CONECT   77   44   47                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

Download
3D PDB for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)
Download
SMILES for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)
OCC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC(O)=C(O)C=C5)C4=O)=C3)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0047463 (Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside)
InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+
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View in JSmol
Synonyms
ValueSource
3-[[2-O-[2-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-7-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneHMDB
Kaempferol 3-(2'''-(e)-caffeoylglucosyl)-(1->2)-glucoside-7-cellobiosideHMDB
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC48H56O29
Average Mass1096.9408 Da
Monoisotopic Mass1096.29073 Da
IUPAC Name2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Traditional Name2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CAS Registry Number220342-45-0
SMILES
OCC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC(O)=C(O)C=C5)C4=O)=C3)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+
InChI KeyCZBTUCJIUINASC-KRXBUXKQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleraceaPlant
Brassica oleracea var. botrytisFooDB
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • Flavonoid-7-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Styrene
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Enoate ester
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.14ALOGPS
logP-3.2ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.07ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area470.35 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity247.8 m³·mol⁻¹ChemAxon
Polarizability104.62 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0032787  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010758  
KNApSAcK IDC00013805  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751307  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available