NP-MRD: Showing NP-Card for 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside) (NP0335958)

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Record Information

Version

2.0

Created at

2024-09-11 04:03:27 UTC

Updated at

2024-09-11 04:03:28 UTC

NP-MRD ID

NP0335958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)

Description

Based on a literature review very few articles have been published on 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306352D          

 31 33  0  0  0  0            999 V2000
   -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
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    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
   -4.2868    3.3000    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
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    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
   -2.8579    0.0000    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
   -5.0013    3.7125    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
   -5.0013    4.5375    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
   -6.4302    4.5375    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
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
   -7.1447    4.9500    0.0000 O   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
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 19  1  0  0  0  0
 31 13  1  0  0  0  0
 31 19  1  0  0  0  0
M  END


  Mrv2104 05262306352D          

 31 33  0  0  0  0            999 V2000
   -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
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    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
   -4.2868    3.3000    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
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    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
   -2.8579    0.0000    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
   -5.0013    3.7125    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
   -5.0013    4.5375    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
   -6.4302    4.5375    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
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    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
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
   -7.1447    4.9500    0.0000 O   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
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 19  1  0  0  0  0
 31 13  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=CC(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1/C19H20O12/c20-8-3-9(21)5-10(4-8)30-19-17(27)16(26)15(25)13(31-19)6-29-18(28)7-1-11(22)14(24)12(23)2-7/h1-5,13,15-17,19-27H,6H2

> <INCHI_KEY>
WVHDGXKUZIDTIN-UHFFFAOYNA-N

> <FORMULA>
C19H20O12

> <MOLECULAR_WEIGHT>
440.357

> <EXACT_MASS>
440.095476084

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.800003969305536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.3790856413333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.202217266572285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.071867682123635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110481464953

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
99.90979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   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     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -18.672   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -16.004  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1    7   11                                                       
CONECT    2    7   12                                                       
CONECT    3    8    9                                                       
CONECT    4    8   10                                                       
CONECT    5    9   10                                                       
CONECT    6   13   29                                                       
CONECT    7    1    2   18                                                  
CONECT    8    3    4   20                                                  
CONECT    9    3    5   21                                                  
CONECT   10    4    5   30                                                  
CONECT   11    1   14   22                                                  
CONECT   12    2   14   23                                                  
CONECT   13    6   15   31                                                  
CONECT   14   11   12   24                                                  
CONECT   15   13   16   25                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   19   27                                                  
CONECT   18    7   28   29                                                  
CONECT   19   17   30   31                                                  
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29    6   18                                                       
CONECT   30   10   19                                                       
CONECT   31   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-b-D-glucopyranoside)	Generator
3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-β-D-glucopyranoside)	Generator

Chemical Formula

C₁₉H₂₀O₁₂

Average Mass

440.3570 Da

Monoisotopic Mass

440.09548 Da

IUPAC Name

[6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=CC(O)=C2)C1O

InChI Identifier

InChI=1/C19H20O12/c20-8-3-9(21)5-10(4-8)30-19-17(27)16(26)15(25)13(31-19)6-29-18(28)7-1-11(22)14(24)12(23)2-7/h1-5,13,15-17,19-27H,6H2

InChI Key

WVHDGXKUZIDTIN-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	0.38	ChemAxon
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.91 m³·mol⁻¹	ChemAxon
Polarizability	40.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

Not Available

Showing NP-Card for 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside) (NP0335958)

MOL for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

3D MOL for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

3D SDF for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

3D-SDF for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

PDB for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

3D PDB for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

SMILES for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

INCHI for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

Structure for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))

3D Structure for NP0335958 (3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside))