Np mrd loader

Showing NP-Card for Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside (NP0335105)

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Record Information
Version2.0
Created at2024-09-10 23:54:52 UTC
Updated at2024-09-10 23:54:52 UTC
NP-MRD IDNP0335105
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside
DescriptionKaempferol 3-(2'''-sinapoylsophoroside) 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. Based on a literature review very few articles have been published on Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)


  Mrv2104 05262302272D          

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M  END
Download

3D MOL for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

Download
3D SDF for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

  Mrv2104 05262302272D          

 69 75  0  0  0  0            999 V2000
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 55 57  2  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 68  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 63 64  2  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+

> <INCHI_KEY>
YXXQWPJFPHUNRF-FPYGCLRLNA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.859

> <EXACT_MASS>
978.26411711

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
93.40310867784359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.4651908483333322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.485663018680553

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080649596318378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649107361639762

> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

> <JCHEM_REFRACTIVITY>
226.3273

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)
Download
PDB for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-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      -5.996   0.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.996  -1.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.664  -1.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.335  -1.150   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.335   0.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.664   1.158   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.003  -1.919   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.674  -1.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.674   0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.003   1.158   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.003   2.698   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.661  -1.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.661  -3.459   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.993  -4.229   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322  -3.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.322  -1.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.993  -1.152   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.664   2.698   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.331  -1.919   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.666  -1.150   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.666   0.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.000   1.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.335   0.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.335  -1.150   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.000  -1.919   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.661   1.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.657  -4.229   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.000  -3.459   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.669  -1.919   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.669   1.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.000   2.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.335   3.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.661   2.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.998   3.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.998   5.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.661   5.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.679   5.012   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.679   3.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.330   2.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.333   5.782   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.661   7.325   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.013   5.782   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.348   5.012   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.665   3.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.999   2.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.331   3.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.331   5.007   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.999   5.775   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.665   5.007   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.999   1.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.666   2.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.663   5.777   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.999   7.315   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.665   8.084   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.334   0.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.334  -1.150   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.668   1.160   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.668  -1.919   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.668  -3.459   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.334  -4.232   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.334  -5.775   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.668  -6.544   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.000  -5.775   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.000  -4.232   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       8.668  -8.084   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.335  -6.544   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.669  -5.775   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       5.999  -6.544   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.665  -5.775   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   18                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   26                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18    6                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   20   24   28                                                  
CONECT   26    9   33                                                       
CONECT   27   15                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   33   37                                                       
CONECT   39   34   44                                                       
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45   49                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   44   48                                                       
CONECT   50   45   55                                                       
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   48   54                                                       
CONECT   54   53                                                            
CONECT   55   50   56   57                                                  
CONECT   56   55   58                                                       
CONECT   57   55                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   64   66                                                  
CONECT   64   59   63                                                       
CONECT   65   62                                                            
CONECT   66   63   67                                                       
CONECT   67   66                                                            
CONECT   68   61   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

Download
3D PDB for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)
Download
SMILES for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
Download
INCHI for NP0335105 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)
InChI=1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC44H50O25
Average Mass978.8590 Da
Monoisotopic Mass978.26412 Da
IUPAC Name2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Traditional Name2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+
InChI KeyYXXQWPJFPHUNRF-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-3-o-glycoside
    • 

  • Flavonoid-7-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Cinnamic acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • M-dimethoxybenzene
    • 

  • 1-benzopyran
    • 

  • Dimethoxybenzene
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Styrene
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Enoate ester
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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-1.5ChemAxon
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area389.43 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity226.33 m³·mol⁻¹ChemAxon
Polarizability93.4 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