Np mrd loader

Showing NP-Card for Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside (NP0049645)

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Record Information
Version2.0
Created at2022-03-17 21:15:49 UTC
Updated at2022-03-17 21:15:49 UTC
NP-MRD IDNP0049645
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
DescriptionKaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside 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. Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside has been detected, but not quantified in, ginkgo nuts. This could make kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)


  Mrv0541 05061311522D          

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M  END
Download

3D MOL for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

Download
3D SDF for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)

  Mrv0541 05061311522D          

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M  END
> <DATABASE_ID>
NP0049645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(42(58-16)63-38-31(51)27-22(46)12-20(45)13-23(27)60-37(38)18-5-7-19(44)8-6-18)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-9-21(10-3-17)59-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+

> <INCHI_KEY>
IYWSDKILEAGLBX-NYYWCZLTSA-N

> <FORMULA>
C42H46O22

> <MOLECULAR_WEIGHT>
902.8014

> <EXACT_MASS>
902.248073156

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
88.22302661040268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.10293835033333357

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440139673074983

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433888603777211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786420697863553

> <JCHEM_POLAR_SURFACE_AREA>
350.7400000000001

> <JCHEM_REFRACTIVITY>
211.8572000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)
Download
PDB for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)
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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   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      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339 -13.860   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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -14.630   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       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -16.170   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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      25.340 -16.170   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      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669 -12.320   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      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.672 -16.940   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      21.339 -16.940   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       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    9   17                                                       
CONECT    3   10   17                                                       
CONECT    4   11   17                                                       
CONECT    5    7   18                                                       
CONECT    6    8   18                                                       
CONECT    7    5   19                                                       
CONECT    8    6   19                                                       
CONECT    9    2   21                                                       
CONECT   10    3   21                                                       
CONECT   11    4   26                                                       
CONECT   12   20   22                                                       
CONECT   13   20   23                                                       
CONECT   14   24   43                                                       
CONECT   15   25   57                                                       
CONECT   16    1   28   58                                                  
CONECT   17    2    3    4                                                  
CONECT   18    5    6   37                                                  
CONECT   19    7    8   44                                                  
CONECT   20   12   13   45                                                  
CONECT   21    9   10   59                                                  
CONECT   22   12   27   46                                                  
CONECT   23   13   27   60                                                  
CONECT   24   14   29   61                                                  
CONECT   25   15   30   62                                                  
CONECT   26   11   47   57                                                  
CONECT   27   22   23   31                                                  
CONECT   28   16   34   48                                                  
CONECT   29   24   32   49                                                  
CONECT   30   25   33   50                                                  
CONECT   31   27   38   51                                                  
CONECT   32   29   35   52                                                  
CONECT   33   30   36   53                                                  
CONECT   34   28   39   54                                                  
CONECT   35   32   40   55                                                  
CONECT   36   33   41   56                                                  
CONECT   37   18   38   60                                                  
CONECT   38   31   37   63                                                  
CONECT   39   34   42   64                                                  
CONECT   40   35   59   61                                                  
CONECT   41   36   62   64                                                  
CONECT   42   39   58   63                                                  
CONECT   43   14                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   26                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   15   26                                                       
CONECT   58   16   42                                                       
CONECT   59   21   40                                                       
CONECT   60   23   37                                                       
CONECT   61   24   40                                                       
CONECT   62   25   41                                                       
CONECT   63   38   42                                                       
CONECT   64   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

Download
3D PDB for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)
Download
SMILES for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O
Download
INCHI for NP0049645 (Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside)
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(42(58-16)63-38-31(51)27-22(46)12-20(45)13-23(27)60-37(38)18-5-7-19(44)8-6-18)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-9-21(10-3-17)59-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+
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View in JSmol
Synonyms
ValueSource
{6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acidGenerator
Chemical FormulaC42H46O22
Average Mass902.8014 Da
Monoisotopic Mass902.24807 Da
IUPAC Name{6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
Traditional Name{6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate
CAS Registry Number142997-34-0
SMILES
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(42(58-16)63-38-31(51)27-22(46)12-20(45)13-23(27)60-37(38)18-5-7-19(44)8-6-18)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-9-21(10-3-17)59-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+
InChI KeyIYWSDKILEAGLBX-NYYWCZLTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ginkgo bilobaFooDB
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
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Cinnamic acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Phenoxy compound
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary 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
logP1.11ALOGPS
logP-0.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area350.74 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity211.86 m³·mol⁻¹ChemAxon
Polarizability88.22 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0040476  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020232  
KNApSAcK IDC00005885  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752829  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available