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Showing NP-Card for Isoscoparin 2''-glucoside (NP0048777)

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Record Information
Version1.0
Created at2022-03-17 21:02:00 UTC
Updated at2022-03-17 21:02:01 UTC
NP-MRD IDNP0048777
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoscoparin 2''-glucoside
DescriptionIsoscoparin 2''-O-glucoside belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoscoparin 2''-O-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Isoscoparin 2''-O-glucoside has been detected, but not quantified in, cereals and cereal products and rices. Isoscoparin 2''-glucoside is found in Alliaria petiolata, Passiflora incarnata and Silene pratensis. This could make isoscoparin 2''-O-glucoside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048777 (Isoscoparin 2''-glucoside)


  Mrv0541 02241216322D          

 44 48  0  0  0  0            999 V2000
    0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1435    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0005   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5720   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0048777 (Isoscoparin 2''-glucoside)

Download
3D SDF for NP0048777 (Isoscoparin 2''-glucoside)

  Mrv0541 02241216322D          

 44 48  0  0  0  0            999 V2000
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   -0.7149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2870   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4284    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2870   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
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 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3

> <INCHI_KEY>
AQQFWSYLUDMDBP-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.89965472035574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.9791386826666664

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.721399150180346

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197418531541774

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645025606539847

> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999

> <JCHEM_REFRACTIVITY>
144.9087

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048777 (Isoscoparin 2''-glucoside)
Download
PDB for NP0048777 (Isoscoparin 2''-glucoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   2.695   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   5.005   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.333   5.775   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.668  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.002  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.334  -1.155   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.669  -1.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.666   2.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.666   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -1.925   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -1.155   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.666  -1.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -1.925   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.334  -1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.333  -1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.333  -3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -4.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -3.465   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.334  -4.235   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   0.385   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.333   1.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -1.155   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.333  -1.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.333  -3.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001  -4.235   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.333   2.695   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668   3.465   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.334  -4.235   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.002  -3.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668  -4.235   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -5.775   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10   36                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15   20                                                  
CONECT   15    2   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   16   21                                                       
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   21   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   39                                                  
CONECT   34    4   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36    9   35   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37                                                            
CONECT   39    6   33   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   10   41   43                                                  
CONECT   43   37   42   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

Download
3D PDB for NP0048777 (Isoscoparin 2''-glucoside)
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SMILES for NP0048777 (Isoscoparin 2''-glucoside)
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1
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INCHI for NP0048777 (Isoscoparin 2''-glucoside)
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H32O16
Average Mass624.5441 Da
Monoisotopic Mass624.16903 Da
IUPAC Name6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Traditional Name6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CAS Registry Number97605-25-9
SMILES
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1
InChI Identifier
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3
InChI KeyAQQFWSYLUDMDBP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Alliaria petiolataLOTUS Database
Oryza sativaFooDB
Passiflora incarnataLOTUS Database
Silene albaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid C-glycosides  
Alternative Parents
Substituents
  • Flavonoid c-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • Flavone
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • C-glycosyl compound
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Dialkyl ether
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Ether
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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-0.58ALOGPS
logP-2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)6.2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area265.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity144.91 m³·mol⁻¹ChemAxon
Polarizability60.9 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037422  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016469  
KNApSAcK IDC00006272  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74977689  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available