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Showing NP-Card for Quercetin 3-(2-feruloylsophoroside) 7-glucoside (NP0049733)

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Record Information
Version2.0
Created at2022-03-17 21:17:13 UTC
Updated at2022-03-17 21:17:13 UTC
NP-MRD IDNP0049733
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuercetin 3-(2-feruloylsophoroside) 7-glucoside
DescriptionQuercetin 3-(2-feruloylsophoroside) 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, quercetin 3-(2-feruloylsophoroside) 7-glucoside is considered to be a flavonoid lipid molecule. Quercetin 3-(2-feruloylsophoroside) 7-glucoside is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Quercetin 3-(2-feruloylsophoroside) 7-glucoside has been detected, but not quantified in, brassicas and cauliflowers. Quercetin 3-(2-feruloylsophoroside) 7-glucoside is found in Brassica oleracea , Ranunculus biternatus, Ranunculus moseleyi and Ranunculus pseudotrullifolius. This could make quercetin 3-(2-feruloylsophoroside) 7-glucoside a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)


  Mrv0541 05061312102D          

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M  END
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3D MOL for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

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3D SDF for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)

  Mrv0541 05061312102D          

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 62 37  1  0  0  0  0
 63 24  1  0  0  0  0
 63 41  1  0  0  0  0
 64 25  1  0  0  0  0
 64 42  1  0  0  0  0
 65 26  1  0  0  0  0
 65 43  1  0  0  0  0
 66 27  1  0  0  0  0
 66 39  1  0  0  0  0
 67 38  1  0  0  0  0
 67 43  1  0  0  0  0
 68 40  1  0  0  0  0
 68 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+

> <INCHI_KEY>
CBQWFAOISQNPIK-XVNBXDOJSA-N

> <FORMULA>
C43H48O25

> <MOLECULAR_WEIGHT>
964.8262

> <EXACT_MASS>
964.248467086

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
92.32679082702425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.611084904333334

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.722639799473084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.099645516845078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
400.4300000000002

> <JCHEM_REFRACTIVITY>
221.8450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)
Download
PDB for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)
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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   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      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   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      -8.002   0.000   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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   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      13.337   4.620   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      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -2.310   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      -6.668  -2.310   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  -0.770   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  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334  -6.930   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      13.337   6.160   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      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002  -3.080   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       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335  -4.620   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      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.669   4.620   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       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336  -6.930   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      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   60                                                            
CONECT    2    5   15                                                       
CONECT    3    7   15                                                       
CONECT    4    6   16                                                       
CONECT    5    2   19                                                       
CONECT    6    4   18                                                       
CONECT    7    3   27                                                       
CONECT    8   15   22                                                       
CONECT    9   16   20                                                       
CONECT   10   17   21                                                       
CONECT   11   17   23                                                       
CONECT   12   24   44                                                       
CONECT   13   25   45                                                       
CONECT   14   26   46                                                       
CONECT   15    2    3    8                                                  
CONECT   16    4    9   37                                                  
CONECT   17   10   11   61                                                  
CONECT   18    6   20   47                                                  
CONECT   19    5   22   48                                                  
CONECT   20    9   18   49                                                  
CONECT   21   10   28   50                                                  
CONECT   22    8   19   60                                                  
CONECT   23   11   28   62                                                  
CONECT   24   12   29   63                                                  
CONECT   25   13   30   64                                                  
CONECT   26   14   31   65                                                  
CONECT   27    7   51   66                                                  
CONECT   28   21   23   32                                                  
CONECT   29   24   33   52                                                  
CONECT   30   25   34   53                                                  
CONECT   31   26   35   54                                                  
CONECT   32   28   38   55                                                  
CONECT   33   29   36   56                                                  
CONECT   34   30   39   57                                                  
CONECT   35   31   40   58                                                  
CONECT   36   33   41   59                                                  
CONECT   37   16   38   62                                                  
CONECT   38   32   37   67                                                  
CONECT   39   34   42   66                                                  
CONECT   40   35   43   68                                                  
CONECT   41   36   61   63                                                  
CONECT   42   39   64   68                                                  
CONECT   43   40   65   67                                                  
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
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    1   22                                                       
CONECT   61   17   41                                                       
CONECT   62   23   37                                                       
CONECT   63   24   41                                                       
CONECT   64   25   42                                                       
CONECT   65   26   43                                                       
CONECT   66   27   39                                                       
CONECT   67   38   43                                                       
CONECT   68   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

Download
3D PDB for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)
Download
SMILES for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1
Download
INCHI for NP0049733 (Quercetin 3-(2-feruloylsophoroside) 7-glucoside)
InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+
Download
View in JSmol
Synonyms
ValueSource
Quercetin 3-[2'''-(e)-feruloylsophoroside]-7-glucosideHMDB
Chemical FormulaC43H48O25
Average Mass964.8262 Da
Monoisotopic Mass964.24847 Da
IUPAC Name2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry Number151649-66-0
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1
InChI Identifier
InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+
InChI KeyCBQWFAOISQNPIK-XVNBXDOJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleraceaPlant
Brassica oleracea var. botrytisFooDB
Ranunculus biternatusPlant
Ranunculus moseleyiPlant
Ranunculus pseudotrullifoliusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • Flavonoid-7-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Flavone
    • 

  • 5-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Cinnamic acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Catechol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP0.75ALOGPS
logP-1.6ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area400.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity221.84 m³·mol⁻¹ChemAxon
Polarizability92.33 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0040842  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020667  
KNApSAcK IDC00005997  
Chemspider ID24844885  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44259208  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available