NP-MRD: Showing NP-Card for Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] (NP0335912)

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Record Information

Version

2.0

Created at

2024-09-11 03:49:55 UTC

Updated at

2024-09-11 03:49:55 UTC

NP-MRD ID

NP0335912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside]

Description

Based on a literature review very few articles have been published on Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306222D          

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M  END


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M  END
> <DATABASE_ID>
NP0335912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-3+

> <INCHI_KEY>
FMSINIOOEFEVRZ-FPYGCLRLNA-N

> <FORMULA>
C42H46O24

> <MOLECULAR_WEIGHT>
934.806

> <EXACT_MASS>
934.237902361

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37245682658866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.9561811909999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.860185326520698

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371995792593582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685513322389079

> <JCHEM_POLAR_SURFACE_AREA>
391.20000000000016

> <JCHEM_REFRACTIVITY>
215.6507000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <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      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  -0.770   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    8   15                                                       
CONECT    4    7   16                                                       
CONECT    5    1   17                                                       
CONECT    6    2   17                                                       
CONECT    7    4   19                                                       
CONECT    8    3   26                                                       
CONECT    9   16   20                                                       
CONECT   10   18   21                                                       
CONECT   11   18   22                                                       
CONECT   12   23   43                                                       
CONECT   13   24   44                                                       
CONECT   14   25   59                                                       
CONECT   15    1    2    3                                                  
CONECT   16    4    9   36                                                  
CONECT   17    5    6   45                                                  
CONECT   18   10   11   46                                                  
CONECT   19    7   20   47                                                  
CONECT   20    9   19   48                                                  
CONECT   21   10   27   49                                                  
CONECT   22   11   27   60                                                  
CONECT   23   12   29   61                                                  
CONECT   24   13   28   62                                                  
CONECT   25   14   30   63                                                  
CONECT   26    8   50   59                                                  
CONECT   27   21   22   31                                                  
CONECT   28   24   33   51                                                  
CONECT   29   23   34   52                                                  
CONECT   30   25   32   53                                                  
CONECT   31   27   37   54                                                  
CONECT   32   30   35   55                                                  
CONECT   33   28   38   56                                                  
CONECT   34   29   39   57                                                  
CONECT   35   32   40   58                                                  
CONECT   36   16   37   60                                                  
CONECT   37   31   36   64                                                  
CONECT   38   33   42   65                                                  
CONECT   39   34   41   66                                                  
CONECT   40   35   63   65                                                  
CONECT   41   39   61   64                                                  
CONECT   42   38   62   66                                                  
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   26                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   14   26                                                       
CONECT   60   22   36                                                       
CONECT   61   23   41                                                       
CONECT   62   24   42                                                       
CONECT   63   25   40                                                       
CONECT   64   37   41                                                       
CONECT   65   38   40                                                       
CONECT   66   39   42                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₂₄

Average Mass

934.8060 Da

Monoisotopic Mass

934.23790 Da

IUPAC Name

[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-3+

InChI Key

FMSINIOOEFEVRZ-FPYGCLRLNA-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	-0.96	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	215.65 m³·mol⁻¹	ChemAxon
Polarizability	89.37 Å³	ChemAxon
Number of Rings	7	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

Not Available

Showing NP-Card for Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] (NP0335912)

MOL for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D MOL for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D SDF for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D-SDF for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

PDB for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D PDB for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

SMILES for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

INCHI for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

Structure for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

3D Structure for NP0335912 (Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside])