NP-MRD: Showing NP-Card for 3'-(2''-Galloylglucosyl)-phloroacetophenone (NP0336278)

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Record Information

Version

2.0

Created at

2024-09-11 05:31:08 UTC

Updated at

2024-09-11 05:31:08 UTC

NP-MRD ID

NP0336278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-(2''-Galloylglucosyl)-phloroacetophenone

Description

Based on a literature review very few articles have been published on 3'-(2''-Galloylglucosyl)-phloroacetophenone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308032D          

 34 36  0  0  0  0            999 V2000
    7.8592    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  2  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 21  2  0  0  0  0
 33 12  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 34 21  1  0  0  0  0
M  END


  Mrv2104 05262308032D          

 34 36  0  0  0  0            999 V2000
    7.8592    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  2  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 21  2  0  0  0  0
 33 12  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O13/c1-6(23)13-8(24)4-9(25)14(17(13)30)19-20(18(31)16(29)12(5-22)33-19)34-21(32)7-2-10(26)15(28)11(27)3-7/h2-4,12,16,18-20,22,24-31H,5H2,1H3

> <INCHI_KEY>
ABXKUABLJLHDAO-UHFFFAOYNA-N

> <FORMULA>
C21H22O13

> <MOLECULAR_WEIGHT>
482.394

> <EXACT_MASS>
482.106040768

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.043619249377436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.7474803483333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.190851337470322

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.449321867152303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6454557254853497

> <JCHEM_POLAR_SURFACE_AREA>
234.66999999999996

> <JCHEM_REFRACTIVITY>
111.28649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <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      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   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       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8    9                                                       
CONECT    5   12   22                                                       
CONECT    6    1   13   23                                                  
CONECT    7    2    3   21                                                  
CONECT    8    4   13   24                                                  
CONECT    9    4   14   25                                                  
CONECT   10    2   15   26                                                  
CONECT   11    3   15   27                                                  
CONECT   12    5   16   33                                                  
CONECT   13    6    8   17                                                  
CONECT   14    9   17   19                                                  
CONECT   15   10   11   28                                                  
CONECT   16   12   18   29                                                  
CONECT   17   13   14   30                                                  
CONECT   18   16   20   31                                                  
CONECT   19   14   20   33                                                  
CONECT   20   18   19   34                                                  
CONECT   21    7   32   34                                                  
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   21                                                            
CONECT   33   12   19                                                       
CONECT   34   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₃

Average Mass

482.3940 Da

Monoisotopic Mass

482.10604 Da

IUPAC Name

2-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

InChI Identifier

InChI=1/C21H22O13/c1-6(23)13-8(24)4-9(25)14(17(13)30)19-20(18(31)16(29)12(5-22)33-19)34-21(32)7-2-10(26)15(28)11(27)3-7/h2-4,12,16,18-20,22,24-31H,5H2,1H3

InChI Key

ABXKUABLJLHDAO-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	0.75	ChemAxon
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	234.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.29 m³·mol⁻¹	ChemAxon
Polarizability	45.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3'-(2''-Galloylglucosyl)-phloroacetophenone (NP0336278)

MOL for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

3D MOL for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

3D SDF for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

3D-SDF for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

PDB for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

3D PDB for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

SMILES for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

INCHI for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

Structure for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)

3D Structure for NP0336278 (3'-(2''-Galloylglucosyl)-phloroacetophenone)