NP-MRD: Showing NP-Card for Quercetin 3-(6''-caffeoylsophorotrioside) (NP0335154)

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Record Information

Version

2.0

Created at

2024-09-11 00:10:15 UTC

Updated at

2024-09-11 00:10:16 UTC

NP-MRD ID

NP0335154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-(6''-caffeoylsophorotrioside)

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302422D          

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M  END


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M  END
> <DATABASE_ID>
NP0335154

> <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(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+

> <INCHI_KEY>
XXCKFJNPDRDYOK-QHHAFSJGNA-N

> <FORMULA>
C42H46O25

> <MOLECULAR_WEIGHT>
950.805

> <EXACT_MASS>
950.232816981

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
90.3509613473409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <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-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.259746512666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8535743706148065

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371771783868476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68584041562749

> <JCHEM_POLAR_SURFACE_AREA>
411.4300000000002

> <JCHEM_REFRACTIVITY>
217.63160000000013

> <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-(3,4-dihydroxyphenyl)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      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340  -2.310   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       5.335   1.540   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      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006   0.000   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      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.674   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      24.006   1.540   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      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    4   14                                                       
CONECT    2    6   14                                                       
CONECT    3    5   15                                                       
CONECT    4    1   17                                                       
CONECT    5    3   18                                                       
CONECT    6    2   26                                                       
CONECT    7   14   19                                                       
CONECT    8   15   20                                                       
CONECT    9   16   21                                                       
CONECT   10   16   22                                                       
CONECT   11   23   43                                                       
CONECT   12   24   44                                                       
CONECT   13   25   60                                                       
CONECT   14    1    2    7                                                  
CONECT   15    3    8   36                                                  
CONECT   16    9   10   45                                                  
CONECT   17    4   19   46                                                  
CONECT   18    5   20   47                                                  
CONECT   19    7   17   48                                                  
CONECT   20    8   18   49                                                  
CONECT   21    9   27   50                                                  
CONECT   22   10   27   61                                                  
CONECT   23   11   29   62                                                  
CONECT   24   12   28   63                                                  
CONECT   25   13   30   64                                                  
CONECT   26    6   51   60                                                  
CONECT   27   21   22   31                                                  
CONECT   28   24   33   52                                                  
CONECT   29   23   34   53                                                  
CONECT   30   25   32   54                                                  
CONECT   31   27   37   55                                                  
CONECT   32   30   35   56                                                  
CONECT   33   28   38   57                                                  
CONECT   34   29   39   58                                                  
CONECT   35   32   40   59                                                  
CONECT   36   15   37   61                                                  
CONECT   37   31   36   65                                                  
CONECT   38   33   42   66                                                  
CONECT   39   34   41   67                                                  
CONECT   40   35   64   66                                                  
CONECT   41   39   62   65                                                  
CONECT   42   38   63   67                                                  
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   13   26                                                       
CONECT   61   22   36                                                       
CONECT   62   23   41                                                       
CONECT   63   24   42                                                       
CONECT   64   25   40                                                       
CONECT   65   37   41                                                       
CONECT   66   38   40                                                       
CONECT   67   39   42                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₂₅

Average Mass

950.8050 Da

Monoisotopic Mass

950.23282 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-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)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(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+

InChI Key

XXCKFJNPDRDYOK-QHHAFSJGNA-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	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	411.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	217.63 m³·mol⁻¹	ChemAxon
Polarizability	90.35 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''-caffeoylsophorotrioside) (NP0335154)

MOL for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

3D MOL for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

3D SDF for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

3D-SDF for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

PDB for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

3D PDB for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

SMILES for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

INCHI for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

Structure for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))

3D Structure for NP0335154 (Quercetin 3-(6''-caffeoylsophorotrioside))