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Showing NP-Card for Chamaemeloside (NP0049860)

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Record Information
Version2.0
Created at2022-03-17 21:19:17 UTC
Updated at2022-03-17 21:19:17 UTC
NP-MRD IDNP0049860
Secondary Accession NumbersNone
Natural Product Identification
Common NameChamaemeloside
DescriptionChamaemeloside 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. Chamaemeloside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Chamaemeloside has been detected, but not quantified in, herbs and spices and roman camomiles. This could make chamaemeloside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049860 (Chamaemeloside)


  Mrv0541 05061312412D          

 41 44  0  0  0  0            999 V2000
   -3.1599   -3.6020    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    0.0000    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
    6.4302   -0.4125    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
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    6.4302   -1.2375    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
    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
    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
    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
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  1  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  2  0  0  0  0
 31 20  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38 11  1  0  0  0  0
 38 21  1  0  0  0  0
 39 14  1  0  0  0  0
 39 26  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
Download

3D MOL for NP0049860 (Chamaemeloside)

Download
3D SDF for NP0049860 (Chamaemeloside)

  Mrv0541 05061312412D          

 41 44  0  0  0  0            999 V2000
   -3.1599   -3.6020    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    0.0000    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
    6.4302   -0.4125    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
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    6.4302   -1.2375    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
    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
    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
    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
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  1  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  2  0  0  0  0
 31 20  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38 11  1  0  0  0  0
 38 21  1  0  0  0  0
 39 14  1  0  0  0  0
 39 26  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)

> <INCHI_KEY>
WWGLAVUKYJELNJ-UHFFFAOYSA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.5028

> <EXACT_MASS>
576.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.18239142565767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.35485092399999973

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.305530614205042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753150975574804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999992

> <JCHEM_REFRACTIVITY>
135.70379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049860 (Chamaemeloside)
Download
PDB for NP0049860 (Chamaemeloside)
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      -5.898  -6.724   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   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -5.390   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.438  -4.056   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   14   18                                                       
CONECT    8   16   17                                                       
CONECT    9   20   27                                                       
CONECT   10   21   27                                                       
CONECT   11   19   38                                                       
CONECT   12    2    3   17                                                  
CONECT   13    4    5   28                                                  
CONECT   14    6    7   39                                                  
CONECT   15    6   22   29                                                  
CONECT   16    8   22   30                                                  
CONECT   17    8   12   40                                                  
CONECT   18    7   22   40                                                  
CONECT   19   11   23   41                                                  
CONECT   20    9   31   32                                                  
CONECT   21   10   33   38                                                  
CONECT   22   15   16   18                                                  
CONECT   23   19   24   34                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   39   41                                                  
CONECT   27    1    9   10   37                                             
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   20                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   27                                                            
CONECT   38   11   21                                                       
CONECT   39   14   26                                                       
CONECT   40   17   18                                                       
CONECT   41   19   26                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

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3D PDB for NP0049860 (Chamaemeloside)
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SMILES for NP0049860 (Chamaemeloside)
CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
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INCHI for NP0049860 (Chamaemeloside)
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)
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Synonyms
ValueSource
6''-O-(3-Hydroxy-3-methylglutaroyl)cosmosiinHMDB
7-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneHMDB
Apigenin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]HMDB
3-Hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoateGenerator
ChamaemelosideMeSH
Chemical FormulaC27H28O14
Average Mass576.5028 Da
Monoisotopic Mass576.14791 Da
IUPAC Name3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid
Traditional Name3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid
CAS Registry Number173356-77-9
SMILES
CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)
InChI KeyWWGLAVUKYJELNJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chamaemelum nobileFooDB
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-7-o-glycoside
    • 

  • Saccharolipid
    • 

  • Flavone
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Tertiary alcohol
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.04ALOGPS
logP0.35ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area229.74 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity135.7 m³·mol⁻¹ChemAxon
Polarizability55.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0041459  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021416  
KNApSAcK IDC00013617  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59492121  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available