Np mrd loader

Showing NP-Card for Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside (NP0333815)

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Record Information
Version2.0
Created at2024-09-09 20:40:13 UTC
Updated at2024-09-09 20:40:14 UTC
NP-MRD IDNP0333815
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside
DescriptionKaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-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-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside can be found in tea, which makes kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside a potential biomarker for the consumption of this food product.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)


  Mrv1533007131513222D          

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M  END
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3D MOL for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

Download
3D SDF for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)

  Mrv1533007131513222D          

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 26 45  1  1  0  0  0
 46 27  1  0  0  0  0
 28 47  1  1  0  0  0
 48 10  1  0  0  0  0
 33 48  1  1  0  0  0
 49 11  1  0  0  0  0
 49 34  1  0  0  0  0
 50 12  1  0  0  0  0
 50 33  1  0  0  0  0
 51 13  1  0  0  0  0
 29 51  1  1  0  0  0
 52 18  1  0  0  0  0
 52 30  1  0  0  0  0
 53 19  1  0  0  0  0
 53 35  1  0  0  0  0
 54 31  1  0  0  0  0
 35 54  1  1  0  0  0
 55 32  1  0  0  0  0
 34 55  1  1  0  0  0
 56 11  1  0  0  0  0
 57 12  1  0  0  0  0
 58 19  1  0  0  0  0
 21 59  1  6  0  0  0
 22 60  1  1  0  0  0
 61 24  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  6  0  0  0
 64 27  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  6  0  0  0
 67 32  1  0  0  0  0
 33 68  1  6  0  0  0
 34 69  1  6  0  0  0
 35 70  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1(C)O[C@@]([H])(OC2([H])[C@]([H])(O)[C@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)OC([H])(C)[C@]2([H])OC(C)=O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)55-32-28(47)33(50-12(2)29(32)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11?,12?,19?,21-,22+,24?,25-,26-,27?,28-,29-,32?,33+,34-,35-/m0/s1

> <INCHI_KEY>
QLIZRNPMFYPDOG-NEWYKKOOSA-N

> <FORMULA>
C35H42O20

> <MOLECULAR_WEIGHT>
782.701

> <EXACT_MASS>
782.226943752

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.95712658921002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.847995921999998

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869677140074981

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347528474391

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054972472004

> <JCHEM_POLAR_SURFACE_AREA>
310.28000000000003

> <JCHEM_REFRACTIVITY>
178.18530000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)
Download
PDB for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-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      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -10.010   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   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       4.001  -6.930   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      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   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       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   0.000   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  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0      -5.335 -15.400   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.001 -17.710   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.334 -17.710   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       1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.000 -15.400   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8   16   17                                                       
CONECT    9   16   18                                                       
CONECT   10   19   48                                                       
CONECT   11    1   21   49   56                                             
CONECT   12    2   29   50   57                                             
CONECT   13    3   36   51                                                  
CONECT   14    4    5   30                                                  
CONECT   15    6    7   37                                                  
CONECT   16    8    9   38                                                  
CONECT   17    8   20   39                                                  
CONECT   18    9   20   52                                                  
CONECT   19   10   22   53   58                                             
CONECT   20   17   18   23                                                  
CONECT   21   11   24   40   59                                             
CONECT   22   19   25   41   60                                             
CONECT   23   20   31   42                                                  
CONECT   24   21   26   43   61                                             
CONECT   25   22   27   44   62                                             
CONECT   26   24   34   45   63                                             
CONECT   27   25   35   46   64                                             
CONECT   28   32   33   47   65                                             
CONECT   29   12   32   51   66                                             
CONECT   30   14   31   52                                                  
CONECT   31   23   30   54                                                  
CONECT   32   28   29   55   67                                             
CONECT   33   28   48   50   68                                             
CONECT   34   26   49   55   69                                             
CONECT   35   27   53   54   70                                             
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   10   33                                                       
CONECT   49   11   34                                                       
CONECT   50   12   33                                                       
CONECT   51   13   29                                                       
CONECT   52   18   30                                                       
CONECT   53   19   35                                                       
CONECT   54   31   35                                                       
CONECT   55   32   34                                                       
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

Download
3D PDB for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)
Download
SMILES for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)
[H]C1(C)O[C@@]([H])(OC2([H])[C@]([H])(O)[C@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)OC([H])(C)[C@]2([H])OC(C)=O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O
Download
INCHI for NP0333815 (Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside)
InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)55-32-28(47)33(50-12(2)29(32)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11?,12?,19?,21-,22+,24?,25-,26-,27?,28-,29-,32?,33+,34-,35-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC35H42O20
Average Mass782.7010 Da
Monoisotopic Mass782.22694 Da
IUPAC Name(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate
Traditional Name(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate
CAS Registry NumberNot Available
SMILES
[H]C1(C)O[C@@]([H])(OC2([H])[C@]([H])(O)[C@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)OC([H])(C)[C@]2([H])OC(C)=O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)55-32-28(47)33(50-12(2)29(32)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11?,12?,19?,21-,22+,24?,25-,26-,27?,28-,29-,32?,33+,34-,35-/m0/s1
InChI KeyQLIZRNPMFYPDOG-NEWYKKOOSA-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
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP0.51ALOGPS
logP-0.85ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area310.28 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity178.19 m³·mol⁻¹ChemAxon
Polarizability74.96 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 IDFDB001683  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44259030  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available