Np mrd loader

Showing NP-Card for Kaempferol 3-coumaroyl-triglucoside (NP0046956)

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Record Information
Version2.0
Created at2022-03-17 20:32:16 UTC
Updated at2022-03-17 20:32:16 UTC
NP-MRD IDNP0046956
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-coumaroyl-triglucoside
Description Kaempferol 3-coumaroyl-triglucoside is found in Arabidopsis thaliana, Paris polyphylla and Sauropus androgynus .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)


  Mrv0541 02241220382D          

 53 58  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7786   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -2.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0463   -2.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7607   -2.4599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7607   -3.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0463   -3.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3318   -3.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3318   -2.4599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 46 51  1  6  0  0  0
 45 52  1  1  0  0  0
 44 53  1  6  0  0  0
M  END
Download

3D MOL for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)

Download
3D SDF for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)

  Mrv0541 02241220382D          

 53 58  0  0  0  0            999 V2000
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   -8.4752   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5278    4.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 50  1  6  0  0  0
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 44 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1

> <INCHI_KEY>
QFSDWLPMRWDFID-CSNYLUTCSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.28851302290107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-2.833263746666666

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737945459564878

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101993231656557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
170.3086

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)
Download
PDB for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)
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  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.238   0.057   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.204  -1.483   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.853  -2.223   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.537  -1.423   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.572   0.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.922   0.856   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.187  -2.163   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.819  -3.762   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.520  -2.282   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.255   0.916   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.486  -3.822   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -13.153  -3.822   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.487  -4.592   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.487  -6.132   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.153  -6.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.819  -6.132   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.819  -4.592   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.486  -6.902   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.153  -8.442   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -15.820  -6.902   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -15.820  -3.822   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -17.154  -4.592   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -15.919   8.143   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -16.669   9.488   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.208   9.511   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.998   8.189   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.248   6.844   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.708   6.821   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -19.038   5.522   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -20.538   8.212   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -18.958  10.856   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.879  10.810   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   25                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   29                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   30                                                  
CONECT   24   19   23   25                                                  
CONECT   25    9   24                                                       
CONECT   26   22                                                            
CONECT   27   21                                                            
CONECT   28   20   31                                                       
CONECT   29   16                                                            
CONECT   30   23                                                            
CONECT   31   28   37                                                       
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   31   32   36                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42                                                       
CONECT   42   41                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49    2   48                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

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3D PDB for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)
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SMILES for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
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INCHI for NP0046956 (Kaempferol 3-coumaroyl-triglucoside)
InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1
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View in JSmol
Synonyms
ValueSource
Kaempferol 3-gentiobioside-7-rhamnosideChEBI
Kaempferol 3-glucoside-(1->6)-glucoside-7-alpha-L-rhamnosideChEBI
Kaempferol 3-glucoside-(1->6)-glucoside-7-a-L-rhamnosideGenerator
Kaempferol 3-glucoside-(1->6)-glucoside-7-α-L-rhamnosideGenerator
Chemical FormulaC33H40O20
Average Mass756.6587 Da
Monoisotopic Mass756.21129 Da
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
CAS Registry Number173740-43-7
SMILES
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1
InChI KeyQFSDWLPMRWDFID-CSNYLUTCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaPlant
Paris polyphyllaPlant
Pisum sativumFooDB
Sauropus androgynusPlant
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-0.66ALOGPS
logP-2.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area324.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity170.31 m³·mol⁻¹ChemAxon
Polarizability72.29 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 IDFDB006679  
KNApSAcK IDC00005234  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDkaempferol-3-O-gentiobioside-7-O-rhamnoside  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10652679  
PDB IDNot Available
ChEBI ID133218  
Good Scents IDNot Available
References
General ReferencesNot Available