Np mrd loader

Showing NP-Card for Kaempferol 3-(2G-glucosylgentiobioside) (NP0048843)

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Record Information
Version2.0
Created at2022-03-17 21:03:03 UTC
Updated at2022-03-17 21:03:03 UTC
NP-MRD IDNP0048843
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-(2G-glucosylgentiobioside)
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))


  Mrv0541 02241219402D          

 54 59  0  0  0  0            999 V2000
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 53 54  1  0  0  0  0
M  END
Download

3D MOL for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))

Download
3D SDF for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))

  Mrv0541 02241219402D          

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M  END
> <DATABASE_ID>
NP0048843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2

> <INCHI_KEY>
TUHDCQMVEFSHOS-UHFFFAOYSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
73.43385721289647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-3.382941265666666

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440141180626727

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433888432468616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
172.1212

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))
Download
PDB for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -7.334  -5.775   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.002  -5.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.002  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.668  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.333  -3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -2.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.001  -1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.668  -5.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.333  -5.005   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.001  -5.775   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.666  -5.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.666  -3.465   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.666  -2.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.666  -1.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.666  -0.385   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.666   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.001   3.465   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.333   4.235   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.668   3.465   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.002   4.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.334   3.465   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.669   4.235   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.668  -1.155   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.001   6.545   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.333   5.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.668   6.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.002   5.775   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.334   6.545   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.668   8.085   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.669  -1.155   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.335   4.235   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.002   3.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.002   1.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.668   1.155   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.336  -1.155   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.666   3.465   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.335   1.155   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.669   1.925   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.336   1.925   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.001  -8.085   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.666  -7.315   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.666  -5.775   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.001  -5.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.336  -5.775   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.336  -7.315   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.668  -8.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    4                                                            
CONECT   25   26                                                            
CONECT   26   19   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   21   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   32                                                            
CONECT   32   31   33   39                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   32   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   14   40   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   16   42   44                                                  
CONECT   44   43                                                            
CONECT   45   33   37   46                                                  
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   49   53                                                       
CONECT   49   48   50                                                       
CONECT   50   11   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   48   52   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

Download
3D PDB for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))
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SMILES for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))
OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for NP0048843 (Kaempferol 3-(2G-glucosylgentiobioside))
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H40O21
Average Mass772.6581 Da
Monoisotopic Mass772.20621 Da
IUPAC Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry Number55696-59-8
SMILES
OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2
InChI KeyTUHDCQMVEFSHOS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
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
  • Oligosaccharide
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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-0.98ALOGPS
logP-3.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area344.67 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity172.12 m³·mol⁻¹ChemAxon
Polarizability73.43 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 IDFDB016670  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978015  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available