NP-MRD: Showing NP-Card for Formononetin 7-(2'',6''-diacetylglucoside) (NP0336181)

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Record Information

Version

2.0

Created at

2024-09-11 05:06:06 UTC

Updated at

2024-09-11 05:06:06 UTC

NP-MRD ID

NP0336181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Formononetin 7-(2'',6''-diacetylglucoside)

Description

Based on a literature review very few articles have been published on Formononetin 7-(2'',6''-diacetylglucoside).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307382D          

 37 40  0  0  0  0            999 V2000
   -2.1434   -3.7125    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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    2.4750    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
    3.5724    1.2375    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
   -2.1434   -2.8875    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -0.7145   -1.2375    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
    0.0000   -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
    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
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
   -0.7145   -0.4125    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
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  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 13  2  0  0  0  0
 28 14  2  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 11  1  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END


  Mrv2104 05262307382D          

 37 40  0  0  0  0            999 V2000
   -2.1434   -3.7125    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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    2.4750    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
    3.5724    1.2375    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
   -2.1434   -2.8875    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -0.7145   -1.2375    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
    0.0000   -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
    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
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
   -0.7145   -0.4125    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
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  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 13  2  0  0  0  0
 28 14  2  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 11  1  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3

> <INCHI_KEY>
WAYQNCRYBDCMOP-UHFFFAOYNA-N

> <FORMULA>
C26H26O11

> <MOLECULAR_WEIGHT>
514.483

> <EXACT_MASS>
514.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.69075014825387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.4905144946666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.130803434920345

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.700150528458968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649824972452945

> <JCHEM_POLAR_SURFACE_AREA>
147.04999999999998

> <JCHEM_REFRACTIVITY>
124.63169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   32                                                            
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8    9   17                                                       
CONECT    9    8   18                                                       
CONECT   10   17   20                                                       
CONECT   11   19   34                                                       
CONECT   12   21   33                                                       
CONECT   13    1   27   33                                                  
CONECT   14    2   28   35                                                  
CONECT   15    4    5   19                                                  
CONECT   16    6    7   32                                                  
CONECT   17    8   10   36                                                  
CONECT   18    9   20   22                                                  
CONECT   19   11   15   22                                                  
CONECT   20   10   18   34                                                  
CONECT   21   12   23   37                                                  
CONECT   22   18   19   29                                                  
CONECT   23   21   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   36   37                                                  
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32    3   16                                                       
CONECT   33   12   13                                                       
CONECT   34   11   20                                                       
CONECT   35   14   25                                                       
CONECT   36   17   26                                                       
CONECT   37   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆O₁₁

Average Mass

514.4830 Da

Monoisotopic Mass

514.14751 Da

IUPAC Name

[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O

InChI Identifier

InChI=1/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3

InChI Key

WAYQNCRYBDCMOP-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.49	ChemAxon
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.63 m³·mol⁻¹	ChemAxon
Polarizability	51.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

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Showing NP-Card for Formononetin 7-(2'',6''-diacetylglucoside) (NP0336181)

MOL for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

3D MOL for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

3D SDF for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

3D-SDF for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

PDB for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

3D PDB for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

SMILES for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

INCHI for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

Structure for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))

3D Structure for NP0336181 (Formononetin 7-(2'',6''-diacetylglucoside))