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Showing NP-Card for 2''-Acetylcosmosiin (NP0048729)

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Record Information
Version2.0
Created at2022-03-17 21:01:16 UTC
Updated at2022-03-17 21:01:16 UTC
NP-MRD IDNP0048729
Secondary Accession NumbersNone
Natural Product Identification
Common Name2''-Acetylcosmosiin
DescriptionApigenin 7-O-(2''-O-acetylglucoside) 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. Apigenin 7-O-(2''-O-acetylglucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Apigenin 7-O-(2''-O-acetylglucoside) has been detected, but not quantified in, german camomiles and herbs and spices. 2''-Acetylcosmosiin is found in Matricaria chamomilla . This could make apigenin 7-O-(2''-O-acetylglucoside) a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048729 (2''-Acetylcosmosiin)


  Mrv0541 05061309432D          

 34 37  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
   -0.7145    2.0625    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
    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
   -0.7145    1.2375    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    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    0.8250    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
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
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 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
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 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 33 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
Download

3D MOL for NP0048729 (2''-Acetylcosmosiin)

Download
3D SDF for NP0048729 (2''-Acetylcosmosiin)

  Mrv0541 05061309432D          

 34 37  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
   -0.7145    2.0625    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
    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
   -0.7145    1.2375    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    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    0.8250    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
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  2  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 33 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3

> <INCHI_KEY>
LGPATLKJAZAUNQ-UHFFFAOYSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.4142

> <EXACT_MASS>
474.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.408524601928434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.8797464506666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933481335303277

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305532544479506

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092989606643

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
114.20979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048729 (2''-Acetylcosmosiin)
Download
PDB for NP0048729 (2''-Acetylcosmosiin)
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      -2.667  -4.620   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -2.310   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       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   13   17                                                       
CONECT    8   15   16                                                       
CONECT    9   18   24                                                       
CONECT   10    1   25   31                                                  
CONECT   11    2    3   16                                                  
CONECT   12    4    5   26                                                  
CONECT   13    6    7   32                                                  
CONECT   14    6   19   27                                                  
CONECT   15    8   19   28                                                  
CONECT   16    8   11   33                                                  
CONECT   17    7   19   33                                                  
CONECT   18    9   20   34                                                  
CONECT   19   14   15   17                                                  
CONECT   20   18   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   32   34                                                  
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   12                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   10   22                                                       
CONECT   32   13   23                                                       
CONECT   33   16   17                                                       
CONECT   34   18   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

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3D PDB for NP0048729 (2''-Acetylcosmosiin)
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SMILES for NP0048729 (2''-Acetylcosmosiin)
CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1
Download
INCHI for NP0048729 (2''-Acetylcosmosiin)
InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3
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Synonyms
ValueSource
Apigenin 7-(2''-acetylglucoside)HMDB
4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetic acidGenerator
Chemical FormulaC23H22O11
Average Mass474.4142 Da
Monoisotopic Mass474.11621 Da
IUPAC Name4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate
Traditional Name4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate
CAS Registry Number75357-75-4
SMILES
CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3
InChI KeyLGPATLKJAZAUNQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Matricaria chamomillaPlant
Matricaria recutitaFooDB
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
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • 1,3-dicarbonyl compound
    • 

  • Pyran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • 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
logP1.29ALOGPS
logP0.88ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.31ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity114.21 m³·mol⁻¹ChemAxon
Polarizability46.41 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037341  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016363  
KNApSAcK IDC00004176  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73829943  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available