Np mrd loader

Showing NP-Card for Quercetin 3,3'-diglucoside (NP0048743)

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Record Information
Version2.0
Created at2022-03-17 21:01:29 UTC
Updated at2022-03-17 21:01:29 UTC
NP-MRD IDNP0048743
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuercetin 3,3'-diglucoside
Description Quercetin 3,3'-diglucoside is found in Actinidia chinensis jinggangshanensis , Aesculus hippocastanum , Anoectochilus formosanus, Helichrysum arenarium, Pinus banksiana , Pinus contorta and Zea mays.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048743 (Quercetin 3,3'-diglucoside)


  Mrv0541 02241220142D          

 44 48  0  0  0  0            999 V2000
   -1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0711    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5011   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
M  END
Download

3D MOL for NP0048743 (Quercetin 3,3'-diglucoside)

Download
3D SDF for NP0048743 (Quercetin 3,3'-diglucoside)

  Mrv0541 02241220142D          

 44 48  0  0  0  0            999 V2000
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   -0.3575   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2147   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6435   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0048743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(O)C=CC(=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O2)C=C(O)C=C3O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-3-8(1-2-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2

> <INCHI_KEY>
VAFSBVRKSHSWHW-UHFFFAOYSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.526460576214674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.412903389333334

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.673399063842417

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4356602998601575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.41989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048743 (Quercetin 3,3'-diglucoside)
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PDB for NP0048743 (Quercetin 3,3'-diglucoside)
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      -3.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.999  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.999  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.334  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.999   3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.999   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.999  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.334  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.669  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.001  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.001   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.669  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.001  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.001  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.334   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.999   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.667   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.667   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.667   3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.999   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.336   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.001   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.669   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.669  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.336  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.668  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.667   6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.667   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.667   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.999   5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.668  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.336  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.336  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.668  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2   32                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6                                                            
CONECT    8    9   26                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13    6   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   31                                                  
CONECT   24    2   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26    8   25   27                                                  
CONECT   27   26   28   39                                                  
CONECT   28   27                                                            
CONECT   29   30   34                                                       
CONECT   30   29   31   36                                                  
CONECT   31   23   30   32                                                  
CONECT   32    1   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34                                                            
CONECT   36   30                                                            
CONECT   37   38                                                            
CONECT   38    9   37   39                                                  
CONECT   39   27   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   19   41   43                                                  
CONECT   43   16   42   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

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3D PDB for NP0048743 (Quercetin 3,3'-diglucoside)
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SMILES for NP0048743 (Quercetin 3,3'-diglucoside)
OCC1OC(OC2=C(O)C=CC(=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O2)C=C(O)C=C3O)C(O)C(O)C1O
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INCHI for NP0048743 (Quercetin 3,3'-diglucoside)
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-3-8(1-2-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H30O17
Average Mass626.5169 Da
Monoisotopic Mass626.14830 Da
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name5,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
CAS Registry Number20188-84-5
SMILES
OCC1OC(OC2=C(O)C=CC(=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O2)C=C(O)C=C3O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-3-8(1-2-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
InChI KeyVAFSBVRKSHSWHW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Actinidia chinensis jinggangshanensisPlant
Aesculus hippocastanumPlant
Anoectochilus formosanusLOTUS Database
Helichrysum arenariumLOTUS Database
Pinus banksianaPlant
Pinus contortaPlant
Zea maysLOTUS Database
Zea mays L.FooDB
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
    • 

  • 7-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Pyran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • 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-0.81ALOGPS
logP-2.4ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area285.75 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity141.42 m³·mol⁻¹ChemAxon
Polarizability58.53 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016391  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978162  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available