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Showing NP-Card for Kaempferol 3-sophoroside 7-(2-feruloylglucoside) (NP0049216)

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Record Information
Version2.0
Created at2022-03-17 21:08:56 UTC
Updated at2022-03-17 21:08:56 UTC
NP-MRD IDNP0049216
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-sophoroside 7-(2-feruloylglucoside)
DescriptionKaempferol 3-sophoroside 7-(2-feruloylglucoside) 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. Kaempferol 3-sophoroside 7-(2-feruloylglucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-sophoroside 7-(2-feruloylglucoside) has been detected, but not quantified in, onion-family vegetables. Kaempferol 3-sophoroside 7-(2-feruloylglucoside) is found in Allium tuberosum . This could make kaempferol 3-sophoroside 7-(2-feruloylglucoside) a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))


  Mrv0541 05061310382D          

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M  END
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3D MOL for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))

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3D SDF for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))

  Mrv0541 05061310382D          

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 66 38  1  0  0  0  0
 66 43  1  0  0  0  0
 67 40  1  0  0  0  0
 67 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3-

> <INCHI_KEY>
BERMBHHIFVPPBN-OQFOIZHKSA-N

> <FORMULA>
C43H48O24

> <MOLECULAR_WEIGHT>
948.8268

> <EXACT_MASS>
948.253552464

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
92.22901906294916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-1.3075195826666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714372684064164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.094620003797155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491251505882287

> <JCHEM_POLAR_SURFACE_AREA>
380.20000000000016

> <JCHEM_REFRACTIVITY>
219.8641000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))
Download
PDB for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   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      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   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      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   59                                                            
CONECT    2    8   16                                                       
CONECT    3    9   16                                                       
CONECT    4    6   17                                                       
CONECT    5    7   17                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8    2   20                                                       
CONECT    9    3   27                                                       
CONECT   10   16   22                                                       
CONECT   11   19   21                                                       
CONECT   12   19   23                                                       
CONECT   13   24   44                                                       
CONECT   14   25   45                                                       
CONECT   15   26   46                                                       
CONECT   16    2    3   10                                                  
CONECT   17    4    5   37                                                  
CONECT   18    6    7   47                                                  
CONECT   19   11   12   60                                                  
CONECT   20    8   22   48                                                  
CONECT   21   11   28   49                                                  
CONECT   22   10   20   59                                                  
CONECT   23   12   28   61                                                  
CONECT   24   13   29   62                                                  
CONECT   25   14   30   63                                                  
CONECT   26   15   31   64                                                  
CONECT   27    9   50   65                                                  
CONECT   28   21   23   32                                                  
CONECT   29   24   33   51                                                  
CONECT   30   25   34   52                                                  
CONECT   31   26   35   53                                                  
CONECT   32   28   38   54                                                  
CONECT   33   29   36   55                                                  
CONECT   34   30   39   56                                                  
CONECT   35   31   40   57                                                  
CONECT   36   33   41   58                                                  
CONECT   37   17   38   61                                                  
CONECT   38   32   37   66                                                  
CONECT   39   34   42   65                                                  
CONECT   40   35   43   67                                                  
CONECT   41   36   62   67                                                  
CONECT   42   39   60   63                                                  
CONECT   43   40   64   66                                                  
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59    1   22                                                       
CONECT   60   19   42                                                       
CONECT   61   23   37                                                       
CONECT   62   24   41                                                       
CONECT   63   25   42                                                       
CONECT   64   26   43                                                       
CONECT   65   27   39                                                       
CONECT   66   38   43                                                       
CONECT   67   40   41                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

Download
3D PDB for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))
Download
SMILES for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))
COC1=C(O)C=CC(\C=C/C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1
Download
INCHI for NP0049216 (Kaempferol 3-sophoroside 7-(2-feruloylglucoside))
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3-
Download
View in JSmol
Synonyms
ValueSource
Kaempferol 3-sophoroside-7-(2''-ferulylglucoside)HMDB
2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC43H48O24
Average Mass948.8268 Da
Monoisotopic Mass948.25355 Da
IUPAC Name2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry Number87891-34-7
SMILES
COC1=C(O)C=CC(\C=C/C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1
InChI Identifier
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3-
InChI KeyBERMBHHIFVPPBN-OQFOIZHKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium tuberosumPlant
Chemical Taxonomy
Description 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
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Chromone
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Methoxyphenol
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Pyranone
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Enoate ester
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.72ALOGPS
logP-1.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.09ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area380.2 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity219.86 m³·mol⁻¹ChemAxon
Polarizability92.23 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038762  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018179  
KNApSAcK IDC00005915  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752456  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available