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Showing NP-Card for Diosmetin 7-glucuronide (NP0048798)

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Record Information
Version2.0
Created at2022-03-17 21:02:21 UTC
Updated at2022-03-17 21:02:21 UTC
NP-MRD IDNP0048798
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiosmetin 7-glucuronide
DescriptionDiosmetin 7-O-beta-D-glucuronopyranoside, also known as 3',5,7-trihydroxy-4'-methoxyflavone or luteolin 4'-methyl ether 7-glucuronide, belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Diosmetin 7-O-beta-D-glucuronopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Diosmetin 7-O-beta-D-glucuronopyranoside has been detected, but not quantified in, a few different foods, such as fats and oils, spearmints, and sweet marjorams. Diosmetin 7-glucuronide is found in Meehania fargesii and Pedalium murex . This could make diosmetin 7-O-beta-D-glucuronopyranoside a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048798 (Diosmetin 7-glucuronide)


  Mrv0541 05061309472D          

 34 37  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   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
   -0.7145   -1.2375    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
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 25 12  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
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 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32  9  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
Download

3D MOL for NP0048798 (Diosmetin 7-glucuronide)

Download
3D SDF for NP0048798 (Diosmetin 7-glucuronide)

  Mrv0541 05061309472D          

 34 37  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   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
   -0.7145   -1.2375    0.0000 O   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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32  9  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

> <INCHI_KEY>
XCKMDTYMOHXUHG-UHFFFAOYSA-N

> <FORMULA>
C22H20O12

> <MOLECULAR_WEIGHT>
476.387

> <EXACT_MASS>
476.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37030906256939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.6012243126666668

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.47570134560977

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.73920901163869

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
111.38889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048798 (Diosmetin 7-glucuronide)
Download
PDB for NP0048798 (Diosmetin 7-glucuronide)
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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2   13                                                       
CONECT    4    8   10                                                       
CONECT    5    9   11                                                       
CONECT    6    9   15                                                       
CONECT    7   12   14                                                       
CONECT    8    2    4   14                                                  
CONECT    9    5    6   32                                                  
CONECT   10    4   13   23                                                  
CONECT   11    5   16   24                                                  
CONECT   12    7   16   25                                                  
CONECT   13    3   10   31                                                  
CONECT   14    7    8   33                                                  
CONECT   15    6   16   33                                                  
CONECT   16   11   12   15                                                  
CONECT   17   18   19   26                                                  
CONECT   18   17   20   27                                                  
CONECT   19   17   22   28                                                  
CONECT   20   18   21   34                                                  
CONECT   21   20   29   30                                                  
CONECT   22   19   32   34                                                  
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31    1   13                                                       
CONECT   32    9   22                                                       
CONECT   33   14   15                                                       
CONECT   34   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Download
3D PDB for NP0048798 (Diosmetin 7-glucuronide)
Download
SMILES for NP0048798 (Diosmetin 7-glucuronide)
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1
Download
INCHI for NP0048798 (Diosmetin 7-glucuronide)
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)
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View in JSmol
Synonyms
ValueSource
Diosmetin 7-O-b-D-glucuronopyranosideGenerator
Diosmetin 7-O-β-D-glucuronopyranosideGenerator
3',5,7-Trihydroxy-4'-methoxyflavoneHMDB
7-O-b-D-GlucuronopyranosideHMDB
Luteolin 4'-methyl ether 7-glucuronideHMDB
3,4,5-Trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC22H20O12
Average Mass476.3870 Da
Monoisotopic Mass476.09548 Da
IUPAC Name3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number35110-20-4
SMILES
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1
InChI Identifier
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)
InChI KeyXCKMDTYMOHXUHG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Meehania fargesiiLOTUS Database
Mentha spicataFooDB
Origanum majoranaFooDB
Pedalium murexPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glucuronides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glucuronide
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  • Flavonoid-7-o-glycoside
    • 

  • 4p-methoxyflavonoid-skeleton
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  • 3'-hydroxyflavonoid
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  • 5-hydroxyflavonoid
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  • Flavone
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  • Hydroxyflavonoid
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  • Phenolic glycoside
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  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
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  • Chromone
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  • Glycosyl compound
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  • O-glycosyl compound
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  • Benzopyran
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  • 1-benzopyran
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  • Methoxyphenol
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  • Methoxybenzene
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  • Anisole
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  • Phenoxy compound
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  • Phenol ether
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  • 1-hydroxy-2-unsubstituted benzenoid
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  • Alkyl aryl ether
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  • Beta-hydroxy acid
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  • Pyranone
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  • 1-hydroxy-4-unsubstituted benzenoid
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  • Phenol
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  • Monosaccharide
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  • Oxane
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  • Pyran
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  • Hydroxy acid
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  • Monocyclic benzene moiety
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  • Benzenoid
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  • Vinylogous acid
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  • Heteroaromatic compound
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  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
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  • Organoheterocyclic compound
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  • Acetal
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
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  • Ether
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
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  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen 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
logP1.09ALOGPS
logP0.6ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.74ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.39 m³·mol⁻¹ChemAxon
Polarizability45.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037452  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016511  
KNApSAcK IDC00004358  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74977725  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available