Np mrd loader

Showing NP-Card for Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) (NP0333814)

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Record Information
Version2.0
Created at2024-09-09 20:40:00 UTC
Updated at2024-09-09 20:40:00 UTC
NP-MRD IDNP0333814
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)
DescriptionKaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is considered to be a flavonoid lipid molecule. Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) can be found in leek, which makes kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) a potential biomarker for the consumption of this food product.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))


  Mrv1533007131513222D          

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M  END
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3D MOL for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

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3D SDF for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

  Mrv1533007131513222D          

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 58  9  1  0  0  0  0
 59 23  1  0  0  0  0
 60 24  1  0  0  0  0
 27 61  1  6  0  0  0
 29 62  1  6  0  0  0
 30 63  1  6  0  0  0
 64 31  1  0  0  0  0
 33 65  1  1  0  0  0
 66 35  1  0  0  0  0
 36 67  1  6  0  0  0
 37 68  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/b9-3+/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1

> <INCHI_KEY>
YVMXOWMAJXNETB-KUQSDVROSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.692

> <EXACT_MASS>
786.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
76.79330956053504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.9605485106666675

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865498533775673

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372209519964098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491073410268156

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
187.71970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))
Download
PDB for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -16.170   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       5.335   1.540   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -18.480   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -16.940   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -10.010   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       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       5.335 -16.940   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.541 -10.010   0.000  0.00  0.00           H+0
CONECT    1   50                                                            
CONECT    2    8   15                                                       
CONECT    3    9   15   57                                                  
CONECT    4    6   16                                                       
CONECT    5    7   16                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    2   19                                                       
CONECT    9    3   25   58                                                  
CONECT   10   15   21                                                       
CONECT   11   18   20                                                       
CONECT   12   18   22                                                       
CONECT   13   23   38                                                       
CONECT   14   24   39                                                       
CONECT   15    2    3   10                                                  
CONECT   16    4    5   32                                                  
CONECT   17    6    7   40                                                  
CONECT   18   11   12   41                                                  
CONECT   19    8   21   42                                                  
CONECT   20   11   26   43                                                  
CONECT   21   10   19   50                                                  
CONECT   22   12   26   51                                                  
CONECT   23   13   27   52   59                                             
CONECT   24   14   33   53   60                                             
CONECT   25    9   44   54                                                  
CONECT   26   20   22   28                                                  
CONECT   27   23   29   45   61                                             
CONECT   28   26   34   46                                                  
CONECT   29   27   35   47   62                                             
CONECT   30   31   33   48   63                                             
CONECT   31   30   36   49   64                                             
CONECT   32   16   34   51                                                  
CONECT   33   24   30   55   65                                             
CONECT   34   28   32   56                                                  
CONECT   35   29   37   54   66                                             
CONECT   36   31   53   56   67                                             
CONECT   37   35   52   55   68                                             
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50    1   21                                                       
CONECT   51   22   32                                                       
CONECT   52   23   37                                                       
CONECT   53   24   36                                                       
CONECT   54   25   35                                                       
CONECT   55   33   37                                                       
CONECT   56   34   36                                                       
CONECT   57    3                                                            
CONECT   58    9                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   27                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   33                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

Download
3D PDB for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))
Download
SMILES for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))
[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O
Download
INCHI for NP0333814 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/b9-3+/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC37H38O19
Average Mass786.6920 Da
Monoisotopic Mass786.20073 Da
IUPAC Name(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/b9-3+/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1
InChI KeyYVMXOWMAJXNETB-KUQSDVROSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Cinnamic acid ester
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.52ALOGPS
logP0.96ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area301.05 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity187.72 m³·mol⁻¹ChemAxon
Polarizability76.79 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001682  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44259019  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available