Np mrd loader

Showing NP-Card for Quercetin 3-(feruloylsophorotrioside) (NP0336117)

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Record Information
Version2.0
Created at2024-09-11 04:49:12 UTC
Updated at2024-09-11 04:49:13 UTC
NP-MRD IDNP0336117
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuercetin 3-(feruloylsophorotrioside)
DescriptionQuercetin 3-(feruloylsophorotrioside) 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. Based on a literature review very few articles have been published on Quercetin 3-(feruloylsophorotrioside).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336117 (Quercetin 3-(feruloylsophorotrioside))


  Mrv2104 05262307212D          

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M  END
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3D MOL for NP0336117 (Quercetin 3-(feruloylsophorotrioside))

Download
3D SDF for NP0336117 (Quercetin 3-(feruloylsophorotrioside))

  Mrv2104 05262307212D          

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M  END
> <DATABASE_ID>
NP0336117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=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)=C1

> <INCHI_IDENTIFIER>
InChI=1/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)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>
AZGSHRDQKXNYSL-XVNBXDOJNA-N

> <FORMULA>
C43H48O25

> <MOLECULAR_WEIGHT>
964.832

> <EXACT_MASS>
964.248467046

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
92.4284727649586

> <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-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.1138524566666677

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8682900433929115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372265651197751

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685513322389079

> <JCHEM_POLAR_SURFACE_AREA>
400.4300000000002

> <JCHEM_REFRACTIVITY>
222.11390000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <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-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336117 (Quercetin 3-(feruloylsophorotrioside))
Download
PDB for NP0336117 (Quercetin 3-(feruloylsophorotrioside))
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      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  -3.080   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  -0.770   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      25.340  -0.770   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      24.006   0.000   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       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      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  -0.770   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      13.337   0.000   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      12.003  -0.770   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334  -6.930   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      -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      26.674   0.000   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      24.006   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      17.338  -2.310   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       4.001  -5.390   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      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669  -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   61                                                       
CONECT   15    2    3    8                                                  
CONECT   16    4    9   37                                                  
CONECT   17   10   11   46                                                  
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   30   63                                                  
CONECT   25   13   29   64                                                  
CONECT   26   14   31   65                                                  
CONECT   27    7   51   61                                                  
CONECT   28   21   23   32                                                  
CONECT   29   25   34   52                                                  
CONECT   30   24   35   53                                                  
CONECT   31   26   33   54                                                  
CONECT   32   28   38   55                                                  
CONECT   33   31   36   56                                                  
CONECT   34   29   39   57                                                  
CONECT   35   30   40   58                                                  
CONECT   36   33   41   59                                                  
CONECT   37   16   38   62                                                  
CONECT   38   32   37   66                                                  
CONECT   39   34   43   67                                                  
CONECT   40   35   42   68                                                  
CONECT   41   36   65   67                                                  
CONECT   42   40   63   66                                                  
CONECT   43   39   64   68                                                  
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   17                                                            
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   14   27                                                       
CONECT   62   23   37                                                       
CONECT   63   24   42                                                       
CONECT   64   25   43                                                       
CONECT   65   26   41                                                       
CONECT   66   38   42                                                       
CONECT   67   39   41                                                       
CONECT   68   40   43                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

Download
3D PDB for NP0336117 (Quercetin 3-(feruloylsophorotrioside))
Download
SMILES for NP0336117 (Quercetin 3-(feruloylsophorotrioside))
COC1=C(O)C=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)=C1
Download
INCHI for NP0336117 (Quercetin 3-(feruloylsophorotrioside))
InChI=1/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)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+
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H48O25
Average Mass964.8320 Da
Monoisotopic Mass964.24847 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-methoxyphenyl)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-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=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)=C1
InChI Identifier
InChI=1/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)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 KeyAZGSHRDQKXNYSL-XVNBXDOJNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
  • Oligosaccharide
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Flavone
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Cinnamic acid ester
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Catechol
    • 

  • Styrene
    • 

  • Alkyl aryl ether
    • 

  • Fatty acid ester
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxygen 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
logP-1.1ChemAxon
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area400.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity222.11 m³·mol⁻¹ChemAxon
Polarizability92.43 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available