Np mrd loader

Showing NP-Card for Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside (NP0335419)

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Record Information
Version2.0
Created at2024-09-11 01:31:36 UTC
Updated at2024-09-11 01:31:36 UTC
NP-MRD IDNP0335419
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside
DescriptionIsoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)


  Mrv2104 05262304032D          

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M  END
Download

3D MOL for NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)

Download
3D SDF for NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)

  Mrv2104 05262304032D          

 68 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C=C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3/b8-4+

> <INCHI_KEY>
IOZYASBRIYBWMH-XBXARRHUNA-N

> <FORMULA>
C44H50O24

> <MOLECULAR_WEIGHT>
962.86

> <EXACT_MASS>
962.26920249

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
94.31590008359674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-6-yl]-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>
-1.6745526453333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.752211995948814

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.138594082911081

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655995145638235

> <JCHEM_POLAR_SURFACE_AREA>
380.20000000000016

> <JCHEM_REFRACTIVITY>
225.06490000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxochromen-6-yl]-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 NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)
Download
PDB for NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)
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       6.668  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   9.240   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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   60                                                            
CONECT    2   61                                                            
CONECT    3    6   16                                                       
CONECT    4    8   16                                                       
CONECT    5    7   17                                                       
CONECT    6    3   18                                                       
CONECT    7    5   21                                                       
CONECT    8    4   29                                                       
CONECT    9   16   23                                                       
CONECT   10   17   24                                                       
CONECT   11   19   22                                                       
CONECT   12   20   25                                                       
CONECT   13   26   45                                                       
CONECT   14   27   46                                                       
CONECT   15   28   62                                                       
CONECT   16    3    4    9                                                  
CONECT   17    5   10   22                                                  
CONECT   18    6   23   47                                                  
CONECT   19   11   30   48                                                  
CONECT   20   12   31   49                                                  
CONECT   21    7   24   65                                                  
CONECT   22   11   17   63                                                  
CONECT   23    9   18   60                                                  
CONECT   24   10   21   61                                                  
CONECT   25   12   30   63                                                  
CONECT   26   13   33   64                                                  
CONECT   27   14   32   66                                                  
CONECT   28   15   34   67                                                  
CONECT   29    8   50   62                                                  
CONECT   30   19   25   35                                                  
CONECT   31   20   35   41                                                  
CONECT   32   27   36   51                                                  
CONECT   33   26   38   52                                                  
CONECT   34   28   37   53                                                  
CONECT   35   30   31   54                                                  
CONECT   36   32   39   55                                                  
CONECT   37   34   40   56                                                  
CONECT   38   33   42   57                                                  
CONECT   39   36   43   58                                                  
CONECT   40   37   44   59                                                  
CONECT   41   31   42   64                                                  
CONECT   42   38   41   68                                                  
CONECT   43   39   65   66                                                  
CONECT   44   40   67   68                                                  
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   29                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   40                                                            
CONECT   60    1   23                                                       
CONECT   61    2   24                                                       
CONECT   62   15   29                                                       
CONECT   63   22   25                                                       
CONECT   64   26   41                                                       
CONECT   65   21   43                                                       
CONECT   66   27   43                                                       
CONECT   67   28   44                                                       
CONECT   68   42   44                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

Download
3D PDB for NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)
Download
SMILES for NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C=C3O)C(O)C(O)C2O)=C1
Download
INCHI for NP0335419 (Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside)
InChI=1/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3/b8-4+
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View in JSmol
SynonymsNot Available
Chemical FormulaC44H50O24
Average Mass962.8600 Da
Monoisotopic Mass962.26920 Da
IUPAC Name[6-({2-[5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-6-yl]-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-[5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxochromen-6-yl]-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(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C=C3O)C(O)C(O)C2O)=C1
InChI Identifier
InChI=1/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3/b8-4+
InChI KeyIOZYASBRIYBWMH-XBXARRHUNA-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 o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-4p-o-glycoside
    • 

  • Flavonoid o-glycoside
    • 

  • Flavonoid c-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • O-glycosyl compound
    • 

  • C-glycosyl compound
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Dialkyl ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organooxygen 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-1.7ChemAxon
pKa (Strongest Acidic)6.14ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area380.2 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity225.06 m³·mol⁻¹ChemAxon
Polarizability94.32 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