Np mrd loader

Showing NP-Card for Kaempferol 3-sophoroside 7-cellobioside (NP0047462)

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Record Information
Version2.0
Created at2022-03-17 20:40:37 UTC
Updated at2022-03-17 20:40:37 UTC
NP-MRD IDNP0047462
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-sophoroside 7-cellobioside
DescriptionKaempferol 7-cellobioside 3-sophoroside, also known as kaempferol 3-sophoroside-7-cellobioside, 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 7-cellobioside 3-sophoroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 7-cellobioside 3-sophoroside has been detected, but not quantified in, brassicas and cauliflowers. Kaempferol 3-sophoroside 7-cellobioside is found in Brassica oleracea . This could make kaempferol 7-cellobioside 3-sophoroside a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)


  Mrv0541 05061306412D          

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M  END
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3D MOL for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)

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3D SDF for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)

  Mrv0541 05061306412D          

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M  END
> <DATABASE_ID>
NP0047462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2

> <INCHI_KEY>
ARCGCLWCGQKSSN-UHFFFAOYSA-N

> <FORMULA>
C39H50O26

> <MOLECULAR_WEIGHT>
934.7987

> <EXACT_MASS>
934.259031772

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
88.66566473947074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-5.651009358999998

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737944098214061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101990502913294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118351

> <JCHEM_POLAR_SURFACE_AREA>
423.8200000000002

> <JCHEM_REFRACTIVITY>
204.26560000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)
Download
PDB for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)
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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   2.310   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      -2.667   4.620   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       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -7.700   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      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.335  -3.080   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
CONECT    1    3   11                                                       
CONECT    2    4   11                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5   13   14                                                       
CONECT    6   13   15                                                       
CONECT    7   16   40                                                       
CONECT    8   17   41                                                       
CONECT    9   18   42                                                       
CONECT   10   19   43                                                       
CONECT   11    1    2   32                                                  
CONECT   12    3    4   44                                                  
CONECT   13    5    6   57                                                  
CONECT   14    5   20   45                                                  
CONECT   15    6   20   58                                                  
CONECT   16    7   21   59                                                  
CONECT   17    8   22   60                                                  
CONECT   18    9   23   61                                                  
CONECT   19   10   33   62                                                  
CONECT   20   14   15   24                                                  
CONECT   21   16   25   46                                                  
CONECT   22   17   26   47                                                  
CONECT   23   18   27   48                                                  
CONECT   24   20   34   49                                                  
CONECT   25   21   29   50                                                  
CONECT   26   22   30   51                                                  
CONECT   27   23   35   52                                                  
CONECT   28   31   33   53                                                  
CONECT   29   25   37   54                                                  
CONECT   30   26   38   55                                                  
CONECT   31   28   36   56                                                  
CONECT   32   11   34   58                                                  
CONECT   33   19   28   63                                                  
CONECT   34   24   32   64                                                  
CONECT   35   27   39   65                                                  
CONECT   36   31   57   62                                                  
CONECT   37   29   59   63                                                  
CONECT   38   30   60   65                                                  
CONECT   39   35   61   64                                                  
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   13   36                                                       
CONECT   58   15   32                                                       
CONECT   59   16   37                                                       
CONECT   60   17   38                                                       
CONECT   61   18   39                                                       
CONECT   62   19   36                                                       
CONECT   63   33   37                                                       
CONECT   64   34   39                                                       
CONECT   65   35   38                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

Download
3D PDB for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)
Download
SMILES for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)
OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O
Download
INCHI for NP0047462 (Kaempferol 3-sophoroside 7-cellobioside)
InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2
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View in JSmol
Synonyms
ValueSource
3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-7-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneHMDB
Kaempferol 3-sophoroside-7-cellobiosideHMDB
Chemical FormulaC39H50O26
Average Mass934.7987 Da
Monoisotopic Mass934.25903 Da
IUPAC Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry Number220342-42-7
SMILES
OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2
InChI KeyARCGCLWCGQKSSN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleraceaPlant
Brassica oleracea var. botrytisFooDB
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
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • 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-1.1ALOGPS
logP-5.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area423.82 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity204.27 m³·mol⁻¹ChemAxon
Polarizability88.67 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0032786  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010757  
KNApSAcK IDC00013766  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978112  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available