Np mrd loader

Showing NP-Card for Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside (NP0335730)

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Record Information
Version2.0
Created at2024-09-11 02:57:23 UTC
Updated at2024-09-11 02:57:23 UTC
NP-MRD IDNP0335730
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside
DescriptionKaempferol 3-(2'''-sinapoylsophoroside) 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. Based on a literature review very few articles have been published on Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)


  Mrv2104 05262305292D          

 80 87  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

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3D SDF for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)

  Mrv2104 05262305292D          

 80 87  0  0  0  0            999 V2000
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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
    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 17  3  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18  4  2  0  0  0  0
 18  5  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  2  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 16  1  0  0  0  0
 29  8  1  0  0  0  0
 30 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 40 36  1  0  0  0  0
 41 39  1  0  0  0  0
 42 18  1  0  0  0  0
 43 28  1  0  0  0  0
 43 39  1  0  0  0  0
 44 35  1  0  0  0  0
 44 42  2  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 47 41  1  0  0  0  0
 48 40  1  0  0  0  0
 49 45  1  0  0  0  0
 50 46  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 15  1  0  0  0  0
 54 16  1  0  0  0  0
 55 19  1  0  0  0  0
 56 21  1  0  0  0  0
 57 29  2  0  0  0  0
 58 31  1  0  0  0  0
 59 32  1  0  0  0  0
 60 33  1  0  0  0  0
 61 34  1  0  0  0  0
 62 35  2  0  0  0  0
 63 36  1  0  0  0  0
 64 37  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 40  1  0  0  0  0
 68 41  1  0  0  0  0
 69  1  1  0  0  0  0
 69 23  1  0  0  0  0
 70  2  1  0  0  0  0
 70 24  1  0  0  0  0
 71 20  1  0  0  0  0
 71 47  1  0  0  0  0
 72 22  1  0  0  0  0
 72 42  1  0  0  0  0
 73 25  1  0  0  0  0
 73 48  1  0  0  0  0
 74 26  1  0  0  0  0
 74 49  1  0  0  0  0
 75 27  1  0  0  0  0
 75 50  1  0  0  0  0
 76 28  1  0  0  0  0
 76 47  1  0  0  0  0
 77 29  1  0  0  0  0
 77 45  1  0  0  0  0
 78 43  1  0  0  0  0
 78 48  1  0  0  0  0
 79 44  1  0  0  0  0
 79 50  1  0  0  0  0
 80 46  1  0  0  0  0
 80 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+

> <INCHI_KEY>
XDAUDAFKKQNYME-FPYGCLRLNA-N

> <FORMULA>
C50H60O30

> <MOLECULAR_WEIGHT>
1141.0

> <EXACT_MASS>
1140.316940532

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
109.1687577826363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-3.2360264939999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.485619639246847

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080647815292695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858127002218333

> <JCHEM_POLAR_SURFACE_AREA>
468.58000000000027

> <JCHEM_REFRACTIVITY>
258.7406000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)
Download
PDB for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.336   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      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   69                                                            
CONECT    2   70                                                            
CONECT    3    8   17                                                       
CONECT    4    6   18                                                       
CONECT    5    7   18                                                       
CONECT    6    4   19                                                       
CONECT    7    5   19                                                       
CONECT    8    3   29                                                       
CONECT    9   17   23                                                       
CONECT   10   17   24                                                       
CONECT   11   20   21                                                       
CONECT   12   20   22                                                       
CONECT   13   25   51                                                       
CONECT   14   26   52                                                       
CONECT   15   27   53                                                       
CONECT   16   28   54                                                       
CONECT   17    3    9   10                                                  
CONECT   18    4    5   42                                                  
CONECT   19    6    7   55                                                  
CONECT   20   11   12   71                                                  
CONECT   21   11   30   56                                                  
CONECT   22   12   30   72                                                  
CONECT   23    9   31   69                                                  
CONECT   24   10   31   70                                                  
CONECT   25   13   32   73                                                  
CONECT   26   14   33   74                                                  
CONECT   27   15   34   75                                                  
CONECT   28   16   43   76                                                  
CONECT   29    8   57   77                                                  
CONECT   30   21   22   35                                                  
CONECT   31   23   24   58                                                  
CONECT   32   25   36   59                                                  
CONECT   33   26   37   60                                                  
CONECT   34   27   38   61                                                  
CONECT   35   30   44   62                                                  
CONECT   36   32   40   63                                                  
CONECT   37   33   45   64                                                  
CONECT   38   34   46   65                                                  
CONECT   39   41   43   66                                                  
CONECT   40   36   48   67                                                  
CONECT   41   39   47   68                                                  
CONECT   42   18   44   72                                                  
CONECT   43   28   39   78                                                  
CONECT   44   35   42   79                                                  
CONECT   45   37   49   77                                                  
CONECT   46   38   50   80                                                  
CONECT   47   41   71   76                                                  
CONECT   48   40   73   78                                                  
CONECT   49   45   74   80                                                  
CONECT   50   46   75   79                                                  
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   29                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69    1   23                                                       
CONECT   70    2   24                                                       
CONECT   71   20   47                                                       
CONECT   72   22   42                                                       
CONECT   73   25   48                                                       
CONECT   74   26   49                                                       
CONECT   75   27   50                                                       
CONECT   76   28   47                                                       
CONECT   77   29   45                                                       
CONECT   78   43   48                                                       
CONECT   79   44   50                                                       
CONECT   80   46   49                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END

Download
3D PDB for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)
Download
SMILES for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
Download
INCHI for NP0335730 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside)
InChI=1/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC50H60O30
Average Mass1141.0000 Da
Monoisotopic Mass1140.31694 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-(4-hydroxy-3,5-dimethoxyphenyl)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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+
InChI KeyXDAUDAFKKQNYME-FPYGCLRLNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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 ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • M-dimethoxybenzene
    • 

  • 1-benzopyran
    • 

  • Dimethoxybenzene
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Styrene
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Enoate ester
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • 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
logP-3.2ChemAxon
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area468.58 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity258.74 m³·mol⁻¹ChemAxon
Polarizability109.17 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available