Np mrd loader

Showing NP-Card for Kaempferol 3-triglucoside 7-rhamnoside (NP0047057)

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Record Information
Version2.0
Created at2022-03-17 20:33:54 UTC
Updated at2022-03-17 20:33:54 UTC
NP-MRD IDNP0047057
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-triglucoside 7-rhamnoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)


  Mrv0541 02241220392D          

 64 70  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)

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3D SDF for NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)

  Mrv0541 02241220392D          

 64 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0047057

> <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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[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/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1

> <INCHI_KEY>
CNFGSZGDPBXGDR-SOBISPGZSA-N

> <FORMULA>
C39H50O25

> <MOLECULAR_WEIGHT>
918.7993

> <EXACT_MASS>
918.26411715

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
86.26063301256211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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>
-0.84

> <JCHEM_LOGP>
-4.604099392333331

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737886881129214

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101975610795188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995914976

> <JCHEM_POLAR_SURFACE_AREA>
403.5900000000001

> <JCHEM_REFRACTIVITY>
202.72190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+01 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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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 NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)
Download
PDB for NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)
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      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.957  -2.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.957   0.856   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.957  -3.764   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -13.292  -3.764   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.625  -4.534   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.625  -6.074   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.292  -6.844   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.958  -6.074   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.958  -4.534   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.624  -6.844   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.292  -8.384   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -15.959  -6.844   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -15.959  -3.764   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -17.293  -4.534   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -19.960  -4.534   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -21.294  -5.304   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.294  -6.844   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.960  -7.614   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.626  -6.844   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.626  -5.304   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -17.293  -7.614   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -19.960  -9.154   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -22.627  -7.614   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -22.627  -4.534   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -23.961  -5.304   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   60                                                  
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   27                                                  
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   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   25                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   20                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30   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   48                                                       
CONECT   43   44   48                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   42   43   47                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44   53                                                       
CONECT   53   52                                                            
CONECT   54   55   59                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   54   60                                                  
CONECT   60    2   59                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   55                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

Download
3D PDB for NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)
Download
SMILES for NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)
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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[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
Download
INCHI for NP0047057 (Kaempferol 3-triglucoside 7-rhamnoside)
InChI=1S/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC39H50O25
Average Mass918.7993 Da
Monoisotopic Mass918.26412 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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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 NumberNot Available
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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[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/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1
InChI KeyCNFGSZGDPBXGDR-SOBISPGZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
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
  • Oligosaccharide
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Flavonoid-7-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Flavone
    • 

  • 5-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 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-0.84ALOGPS
logP-4.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area403.59 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity202.72 m³·mol⁻¹ChemAxon
Polarizability86.26 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007118  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available