NP-MRD: Showing NP-Card for Quercetin 3-(6''-sinapoylsophorotrioside) (NP0336237)

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Record Information

Version

2.0

Created at

2024-09-11 05:20:20 UTC

Updated at

2024-09-11 05:20:21 UTC

NP-MRD ID

NP0336237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-(6''-sinapoylsophorotrioside)

Description

Based on a literature review very few articles have been published on Quercetin 3-(6''-sinapoylsophorotrioside).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307522D          

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 68 43  1  0  0  0  0
 69 40  1  0  0  0  0
 69 42  1  0  0  0  0
 70 41  1  0  0  0  0
 70 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3C(OC4C(OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+

> <INCHI_KEY>
XGPMZWIBBAEMRZ-ZZXKWVIFNA-N

> <FORMULA>
C44H50O26

> <MOLECULAR_WEIGHT>
994.858

> <EXACT_MASS>
994.25903173

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
95.26996104895838

> <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-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.2715237223333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.856702608490351

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371878221912114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685513322389079

> <JCHEM_POLAR_SURFACE_AREA>
409.6600000000002

> <JCHEM_REFRACTIVITY>
228.57710000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <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-hydroxy-3,5-dimethoxyphenyl)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                                  
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HETATM    2  C   UNK     0      28.007  -2.310   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  -3.080   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.006   1.540   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      26.674  -3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   61                                                            
CONECT    2   62                                                            
CONECT    3    6   15                                                       
CONECT    4    5   16                                                       
CONECT    5    4   18                                                       
CONECT    6    3   27                                                       
CONECT    7   15   22                                                       
CONECT    8   15   23                                                       
CONECT    9   16   19                                                       
CONECT   10   17   20                                                       
CONECT   11   17   21                                                       
CONECT   12   24   45                                                       
CONECT   13   25   46                                                       
CONECT   14   26   63                                                       
CONECT   15    3    7    8                                                  
CONECT   16    4    9   38                                                  
CONECT   17   10   11   47                                                  
CONECT   18    5   19   48                                                  
CONECT   19    9   18   49                                                  
CONECT   20   10   28   50                                                  
CONECT   21   11   28   64                                                  
CONECT   22    7   29   61                                                  
CONECT   23    8   29   62                                                  
CONECT   24   12   31   65                                                  
CONECT   25   13   30   66                                                  
CONECT   26   14   32   67                                                  
CONECT   27    6   51   63                                                  
CONECT   28   20   21   33                                                  
CONECT   29   22   23   52                                                  
CONECT   30   25   35   53                                                  
CONECT   31   24   36   54                                                  
CONECT   32   26   34   55                                                  
CONECT   33   28   39   56                                                  
CONECT   34   32   37   57                                                  
CONECT   35   30   40   58                                                  
CONECT   36   31   41   59                                                  
CONECT   37   34   42   60                                                  
CONECT   38   16   39   64                                                  
CONECT   39   33   38   68                                                  
CONECT   40   35   44   69                                                  
CONECT   41   36   43   70                                                  
CONECT   42   37   67   69                                                  
CONECT   43   41   65   68                                                  
CONECT   44   40   66   70                                                  
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61    1   22                                                       
CONECT   62    2   23                                                       
CONECT   63   14   27                                                       
CONECT   64   21   38                                                       
CONECT   65   24   43                                                       
CONECT   66   25   44                                                       
CONECT   67   26   42                                                       
CONECT   68   39   43                                                       
CONECT   69   40   42                                                       
CONECT   70   41   44                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₀O₂₆

Average Mass

994.8580 Da

Monoisotopic Mass

994.25903 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-hydroxy-3,5-dimethoxyphenyl)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-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3C(OC4C(OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+

InChI Key

XGPMZWIBBAEMRZ-ZZXKWVIFNA-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	-1.3	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	228.58 m³·mol⁻¹	ChemAxon
Polarizability	95.27 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-(6''-sinapoylsophorotrioside) (NP0336237)

MOL for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D MOL for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D SDF for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D-SDF for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

PDB for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D PDB for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

SMILES for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

INCHI for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

Structure for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))

3D Structure for NP0336237 (Quercetin 3-(6''-sinapoylsophorotrioside))