Np mrd loader

Showing NP-Card for Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside (NP0337066)

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Record Information
Version2.0
Created at2024-09-11 09:07:23 UTC
Updated at2024-09-11 09:07:24 UTC
NP-MRD IDNP0337066
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside
DescriptionIsovitexin 7-(6'''-sinapoylglucoside) 4'-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. Based on a literature review very few articles have been published on Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)


  Mrv2104 05262311392D          

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M  END
Download

3D MOL for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

Download
3D SDF for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)

  Mrv2104 05262311392D          

 68 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0337066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O

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

> <INCHI_KEY>
VZEIFXYQETXOPW-FPYGCLRLNA-N

> <FORMULA>
C44H50O24

> <MOLECULAR_WEIGHT>
962.86

> <EXACT_MASS>
962.26920249

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
93.64266068590683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.171785093

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.289390160292545

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.878635276083922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491264665227896

> <JCHEM_POLAR_SURFACE_AREA>
380.20000000000016

> <JCHEM_REFRACTIVITY>
224.79600000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)
Download
PDB for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 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       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   60                                                            
CONECT    2   61                                                            
CONECT    3    8   16                                                       
CONECT    4    6   17                                                       
CONECT    5    7   17                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8    3   28                                                       
CONECT    9   16   23                                                       
CONECT   10   16   24                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   25   45                                                       
CONECT   14   26   46                                                       
CONECT   15   27   62                                                       
CONECT   16    3    9   10                                                  
CONECT   17    4    5   20                                                  
CONECT   18    6    7   63                                                  
CONECT   19   11   29   47                                                  
CONECT   20   11   17   64                                                  
CONECT   21   12   29   64                                                  
CONECT   22   12   30   66                                                  
CONECT   23    9   31   60                                                  
CONECT   24   10   31   61                                                  
CONECT   25   13   32   65                                                  
CONECT   26   14   33   67                                                  
CONECT   27   15   34   68                                                  
CONECT   28    8   48   62                                                  
CONECT   29   19   21   35                                                  
CONECT   30   22   35   42                                                  
CONECT   31   23   24   49                                                  
CONECT   32   25   36   50                                                  
CONECT   33   26   37   51                                                  
CONECT   34   27   38   52                                                  
CONECT   35   29   30   53                                                  
CONECT   36   32   39   54                                                  
CONECT   37   33   40   55                                                  
CONECT   38   34   41   56                                                  
CONECT   39   36   42   57                                                  
CONECT   40   37   43   58                                                  
CONECT   41   38   44   59                                                  
CONECT   42   30   39   65                                                  
CONECT   43   40   63   67                                                  
CONECT   44   41   66   68                                                  
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   19                                                            
CONECT   48   28                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   39                                                            
CONECT   58   40                                                            
CONECT   59   41                                                            
CONECT   60    1   23                                                       
CONECT   61    2   24                                                       
CONECT   62   15   28                                                       
CONECT   63   18   43                                                       
CONECT   64   20   21                                                       
CONECT   65   25   42                                                       
CONECT   66   22   44                                                       
CONECT   67   26   43                                                       
CONECT   68   27   44                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

Download
3D PDB for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)
Download
SMILES for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)
COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O
Download
INCHI for NP0337066 (Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside)
InChI=1/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC44H50O24
Average Mass962.8600 Da
Monoisotopic Mass962.26920 Da
IUPAC Name[3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Traditional Name[3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+
InChI KeyVZEIFXYQETXOPW-FPYGCLRLNA-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-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-7-o-glycoside
    • 

  • Flavonoid c-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • C-glycosyl compound
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • M-dimethoxybenzene
    • 

  • Methoxyphenol
    • 

  • Dimethoxybenzene
    • 

  • Anisole
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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-2.2ChemAxon
pKa (Strongest Acidic)6.88ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area380.2 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity224.8 m³·mol⁻¹ChemAxon
Polarizability93.64 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 References