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Showing NP-Card for Tetramethylquercetin 3-rutinoside (NP0049381)

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Record Information
Version2.0
Created at2022-03-17 21:11:38 UTC
Updated at2022-03-17 21:11:38 UTC
NP-MRD IDNP0049381
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetramethylquercetin 3-rutinoside
DescriptionTetramethylquercetin 3-rutinoside, also known as 4-ethoxy-3-(1-naphthyl)-2-imidazolidone, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Tetramethylquercetin 3-rutinoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Tetramethylquercetin 3-rutinoside has been detected, but not quantified in, cereals and cereal products and tartary buckwheats. This could make tetramethylquercetin 3-rutinoside a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049381 (Tetramethylquercetin 3-rutinoside)


  Mrv0541 05061311012D          

 47 51  0  0  0  0            999 V2000
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    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
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    4.2868    0.8250    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
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M  END
Download

3D MOL for NP0049381 (Tetramethylquercetin 3-rutinoside)

Download
3D SDF for NP0049381 (Tetramethylquercetin 3-rutinoside)

  Mrv0541 05061311012D          

 47 51  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0049381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3

> <INCHI_KEY>
MEJNXDYVXPUWEN-UHFFFAOYSA-N

> <FORMULA>
C31H38O16

> <MOLECULAR_WEIGHT>
666.6238

> <EXACT_MASS>
666.215985168

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7066916744626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.9351847509999994

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439455259952254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.911916713083789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999992

> <JCHEM_REFRACTIVITY>
158.07430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049381 (Tetramethylquercetin 3-rutinoside)
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PDB for NP0049381 (Tetramethylquercetin 3-rutinoside)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   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      -1.334  -0.770   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   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6    7   13                                                       
CONECT    7    6   15                                                       
CONECT    8   13   16                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11   19   43                                                       
CONECT   12    1   21   44                                                  
CONECT   13    6    8   28                                                  
CONECT   14    9   10   39                                                  
CONECT   15    7   16   40                                                  
CONECT   16    8   15   41                                                  
CONECT   17    9   20   42                                                  
CONECT   18   10   20   45                                                  
CONECT   19   11   22   46                                                  
CONECT   20   17   18   23                                                  
CONECT   21   12   24   32                                                  
CONECT   22   19   25   33                                                  
CONECT   23   20   29   34                                                  
CONECT   24   21   26   35                                                  
CONECT   25   22   27   36                                                  
CONECT   26   24   30   37                                                  
CONECT   27   25   31   38                                                  
CONECT   28   13   29   45                                                  
CONECT   29   23   28   47                                                  
CONECT   30   26   43   44                                                  
CONECT   31   27   46   47                                                  
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39    2   14                                                       
CONECT   40    3   15                                                       
CONECT   41    4   16                                                       
CONECT   42    5   17                                                       
CONECT   43   11   30                                                       
CONECT   44   12   30                                                       
CONECT   45   18   28                                                       
CONECT   46   19   31                                                       
CONECT   47   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

Download
3D PDB for NP0049381 (Tetramethylquercetin 3-rutinoside)
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SMILES for NP0049381 (Tetramethylquercetin 3-rutinoside)
COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1
Download
INCHI for NP0049381 (Tetramethylquercetin 3-rutinoside)
InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3
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View in JSmol
Synonyms
ValueSource
4-Ethoxy-1-(1-naphthyl)-2-imidazolidinoneHMDB
4-Ethoxy-3-(1-naphthyl)-2-imidazolidoneHMDB
Quercetin 5,7,3',4'-tetramethyl ether 3-rutinosideHMDB
Chemical FormulaC31H38O16
Average Mass666.6238 Da
Monoisotopic Mass666.21599 Da
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
Traditional Name2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one
CAS Registry Number58528-03-3
SMILES
COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1
InChI Identifier
InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3
InChI KeyMEJNXDYVXPUWEN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fagopyrum tataricumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • 4p-methoxyflavonoid-skeleton
    • 

  • 5-methoxyflavonoid-skeleton
    • 

  • 7-methoxyflavonoid-skeleton
    • 

  • Flavone
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Dimethoxybenzene
    • 

  • O-dimethoxybenzene
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Pyranone
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Vinylogous ester
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.67ALOGPS
logP-0.94ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area221.52 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity158.07 m³·mol⁻¹ChemAxon
Polarizability65.71 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0039337  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018890  
KNApSAcK IDC00005625  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978435  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available