Np mrd loader

Showing NP-Card for Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] (NP0336067)

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Record Information
Version2.0
Created at2024-09-11 04:35:10 UTC
Updated at2024-09-11 04:35:10 UTC
NP-MRD IDNP0336067
Secondary Accession NumbersNone
Natural Product Identification
Common NameMyricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside]
DescriptionMyricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 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. Based on a literature review a small amount of articles have been published on Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])


  Mrv2104 05262307072D          

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M  END
Download

3D MOL for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

Download
3D SDF for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

  Mrv2104 05262307072D          

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M  END
> <DATABASE_ID>
NP0336067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,26-31,34-49,51-56H,7-8H2,1-2H3

> <INCHI_KEY>
MDVBIZMWGMCMKQ-UHFFFAOYNA-N

> <FORMULA>
C39H50O26

> <MOLECULAR_WEIGHT>
934.803

> <EXACT_MASS>
934.25903173

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
88.8736649060813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.1643200689999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.150860834342552

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.058290581799925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6837241484711005

> <JCHEM_POLAR_SURFACE_AREA>
423.8200000000002

> <JCHEM_REFRACTIVITY>
205.14000000000019

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])
Download
PDB for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002   0.000   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      -6.668   3.850   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      -2.667   0.000   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       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   2.310   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      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11   14                                                       
CONECT    4   11   15                                                       
CONECT    5   12   13                                                       
CONECT    6   12   16                                                       
CONECT    7   17   40                                                       
CONECT    8   18   41                                                       
CONECT    9    1   20   57                                                  
CONECT   10    2   21   58                                                  
CONECT   11    3    4   32                                                  
CONECT   12    5    6   59                                                  
CONECT   13    5   19   42                                                  
CONECT   14    3   22   43                                                  
CONECT   15    4   22   44                                                  
CONECT   16    6   19   60                                                  
CONECT   17    7   23   61                                                  
CONECT   18    8   24   62                                                  
CONECT   19   13   16   25                                                  
CONECT   20    9   26   45                                                  
CONECT   21   10   28   46                                                  
CONECT   22   14   15   47                                                  
CONECT   23   17   27   48                                                  
CONECT   24   18   29   49                                                  
CONECT   25   19   33   50                                                  
CONECT   26   20   30   51                                                  
CONECT   27   23   31   52                                                  
CONECT   28   21   34   53                                                  
CONECT   29   24   35   54                                                  
CONECT   30   26   36   55                                                  
CONECT   31   27   37   56                                                  
CONECT   32   11   33   60                                                  
CONECT   33   25   32   63                                                  
CONECT   34   28   38   65                                                  
CONECT   35   29   39   64                                                  
CONECT   36   30   57   64                                                  
CONECT   37   31   61   65                                                  
CONECT   38   34   58   63                                                  
CONECT   39   35   59   62                                                  
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57    9   36                                                       
CONECT   58   10   38                                                       
CONECT   59   12   39                                                       
CONECT   60   16   32                                                       
CONECT   61   17   37                                                       
CONECT   62   18   39                                                       
CONECT   63   33   38                                                       
CONECT   64   35   36                                                       
CONECT   65   34   37                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

Download
3D PDB for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])
Download
SMILES for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
Download
INCHI for NP0336067 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])
InChI=1/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,26-31,34-49,51-56H,7-8H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC39H50O26
Average Mass934.8030 Da
Monoisotopic Mass934.25903 Da
IUPAC Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Traditional Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,26-31,34-49,51-56H,7-8H2,1-2H3
InChI KeyMDVBIZMWGMCMKQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • Flavone
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Disaccharide
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzenetriol
    • 

  • Pyrogallol derivative
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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-4.2ChemAxon
pKa (Strongest Acidic)7.06ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area423.82 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity205.14 m³·mol⁻¹ChemAxon
Polarizability88.87 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 IDNot Available
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 References