NP-MRD: Showing NP-Card for Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] (NP0334895)

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Record Information

Version

2.0

Created at

2024-09-10 22:58:29 UTC

Updated at

2024-09-10 22:58:29 UTC

NP-MRD ID

NP0334895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl salicylate O-[rhamnosyl-(1->6)-glucoside]

Description

Based on a literature review very few articles have been published on Methyl salicylate O-[rhamnosyl-(1->6)-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301302D          

 32 34  0  0  0  0            999 V2000
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  2  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 30  8  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
M  END


  Mrv2104 05262301302D          

 32 34  0  0  0  0            999 V2000
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28  2  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 19  1  0  0  0  0
 30  8  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3

> <INCHI_KEY>
CTLIPTKQWTWERE-UHFFFAOYNA-N

> <FORMULA>
C20H28O12

> <MOLECULAR_WEIGHT>
460.432

> <EXACT_MASS>
460.158076342

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.665322398389925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

> <JCHEM_LOGP>
-1.3188363140000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439582048254405

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.912061747503376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
103.0782

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   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       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  20.020   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   28                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7   11   29                                                       
CONECT    8    1   12   30                                                  
CONECT    9    5   10   18                                                  
CONECT   10    6    9   31                                                  
CONECT   11    7   13   32                                                  
CONECT   12    8   14   21                                                  
CONECT   13   11   15   22                                                  
CONECT   14   12   16   23                                                  
CONECT   15   13   17   24                                                  
CONECT   16   14   19   25                                                  
CONECT   17   15   20   26                                                  
CONECT   18    9   27   28                                                  
CONECT   19   16   29   30                                                  
CONECT   20   17   31   32                                                  
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28    2   18                                                       
CONECT   29    7   19                                                       
CONECT   30    8   19                                                       
CONECT   31   10   20                                                       
CONECT   32   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
Methyl salicylic acid O-[rhamnosyl-(1->6)-glucoside]	Generator

Chemical Formula

C₂₀H₂₈O₁₂

Average Mass

460.4320 Da

Monoisotopic Mass

460.15808 Da

IUPAC Name

methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

Traditional Name

methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3

InChI Key

CTLIPTKQWTWERE-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.08 m³·mol⁻¹	ChemAxon
Polarizability	44.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] (NP0334895)

MOL for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D MOL for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D SDF for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D-SDF for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

PDB for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D PDB for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

SMILES for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

INCHI for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

Structure for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])

3D Structure for NP0334895 (Methyl salicylate O-[rhamnosyl-(1->6)-glucoside])