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Showing NP-Card for 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside (NP0335051)

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Record Information
Version2.0
Created at2024-09-10 23:40:56 UTC
Updated at2024-09-10 23:40:56 UTC
NP-MRD IDNP0335051
Secondary Accession NumbersNone
Natural Product Identification
Common Name2',4',6'-Trihydroxydihydrochalcone 2'-glucoside
Description Based on a literature review very few articles have been published on 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)


  Mrv2104 05262302132D          

 30 32  0  0  0  0            999 V2000
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
Download

3D MOL for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

Download
3D SDF for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)

  Mrv2104 05262302132D          

 30 32  0  0  0  0            999 V2000
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2

> <INCHI_KEY>
NLGUKXQDDTZCDG-UHFFFAOYNA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.478450631672985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

> <JCHEM_LOGP>
1.2810377609999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.848730600188311

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.879927686701016

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304827

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
103.87079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)
Download
PDB for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)
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       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  24.640   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668  20.790   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  26.950   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  25.410   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001  22.330   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  20.790   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  23.100   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   12   14                                                       
CONECT    9   12   15                                                       
CONECT   10   16   22                                                       
CONECT   11    4    5    6                                                  
CONECT   12    8    9   23                                                  
CONECT   13    7   17   24                                                  
CONECT   14    8   17   25                                                  
CONECT   15    9   17   29                                                  
CONECT   16   10   18   30                                                  
CONECT   17   13   14   15                                                  
CONECT   18   16   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   29   30                                                  
CONECT   22   10                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   15   21                                                       
CONECT   30   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

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3D PDB for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)
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SMILES for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)
OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
Download
INCHI for NP0335051 (2',4',6'-Trihydroxydihydrochalcone 2'-glucoside)
InChI=1/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H24O9
Average Mass420.4140 Da
Monoisotopic Mass420.14203 Da
IUPAC Name1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one
Traditional Name1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2
InChI KeyNLGUKXQDDTZCDG-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.28ChemAxon
pKa (Strongest Acidic)7.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity103.87 m³·mol⁻¹ChemAxon
Polarizability41.48 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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