Np mrd loader

Showing NP-Card for 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone (NP0337606)

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Record Information
Version2.0
Created at2024-09-11 11:35:11 UTC
Updated at2024-09-11 11:35:11 UTC
NP-MRD IDNP0337606
Secondary Accession NumbersNone
Natural Product Identification
Common Name3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone
Description3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)


  Mrv2104 05262314072D          

 45 48  0  0  0  0            999 V2000
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   -2.8579    0.8250    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
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    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
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   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737    3.3000    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

Download
3D SDF for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)

  Mrv2104 05262314072D          

 45 48  0  0  0  0            999 V2000
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   -9.2881    7.0125    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
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  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0337606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3

> <INCHI_KEY>
OERBJDHTUNHWHD-UHFFFAOYNA-N

> <FORMULA>
C28H26O17

> <MOLECULAR_WEIGHT>
634.499

> <EXACT_MASS>
634.116999377

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.21714410059113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.3320842319999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.275505385908405

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.750811744536432

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609510490950032

> <JCHEM_POLAR_SURFACE_AREA>
301.43

> <JCHEM_REFRACTIVITY>
147.05120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)
Download
PDB for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)
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     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   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     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -18.672   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -16.004  15.400   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -18.672  13.860   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.671   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9   13                                                       
CONECT    3    9   14                                                       
CONECT    4   10   15                                                       
CONECT    5   10   16                                                       
CONECT    6   11   12                                                       
CONECT    7   17   43                                                       
CONECT    8    1   18   29                                                  
CONECT    9    2    3   27                                                  
CONECT   10    4    5   28                                                  
CONECT   11    6   18   30                                                  
CONECT   12    6   19   31                                                  
CONECT   13    2   20   32                                                  
CONECT   14    3   20   33                                                  
CONECT   15    4   21   34                                                  
CONECT   16    5   21   35                                                  
CONECT   17    7   22   44                                                  
CONECT   18    8   11   23                                                  
CONECT   19   12   23   25                                                  
CONECT   20   13   14   36                                                  
CONECT   21   15   16   37                                                  
CONECT   22   17   24   38                                                  
CONECT   23   18   19   39                                                  
CONECT   24   22   26   40                                                  
CONECT   25   19   26   44                                                  
CONECT   26   24   25   45                                                  
CONECT   27    9   41   43                                                  
CONECT   28   10   42   45                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43    7   27                                                       
CONECT   44   17   25                                                       
CONECT   45   26   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

Download
3D PDB for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)
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SMILES for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)
CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O
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INCHI for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)
InChI=1/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H26O17
Average Mass634.4990 Da
Monoisotopic Mass634.11700 Da
IUPAC Name[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Traditional Name[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O
InChI Identifier
InChI=1/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3
InChI KeyOERBJDHTUNHWHD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic glycosides  
Alternative Parents
Substituents
  • Phenolic glycoside
    • 

  • Alkyl-phenylketone
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Acylphloroglucinol derivative
    • 

  • C-glycosyl compound
    • 

  • Benzoate ester
    • 

  • Acetophenone
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Phenylketone
    • 

  • Phloroglucinol derivative
    • 

  • Pyrogallol derivative
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Benzoyl
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Dialkyl ether
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.33ChemAxon
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area301.43 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity147.05 m³·mol⁻¹ChemAxon
Polarizability59.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available