Np mrd loader

Showing NP-Card for (1RS,2RS)-Guaiacylglycerol 1-glucoside (NP0335453)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 01:40:57 UTC
Updated at2024-09-11 01:40:57 UTC
NP-MRD IDNP0335453
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1RS,2RS)-Guaiacylglycerol 1-glucoside
Description Based on a literature review very few articles have been published on (1RS,2RS)-Guaiacylglycerol 1-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-glucoside)


  Mrv2104 05262304132D          

 26 27  0  0  0  0            999 V2000
   -2.2678    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -1.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-glucoside)

Download
3D SDF for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-glucoside)

  Mrv2104 05262304132D          

 26 27  0  0  0  0            999 V2000
   -2.2678    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -1.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3

> <INCHI_KEY>
XIMYPIWCALSSQZ-UHFFFAOYNA-N

> <FORMULA>
C16H24O10

> <MOLECULAR_WEIGHT>
376.358

> <EXACT_MASS>
376.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.488309679925784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.2868460683333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.180810378993007

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.906212625902914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.977596966895142

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
85.65629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-glucoside)
Download
PDB for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-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      -4.233   3.998   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.694   3.998   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.924   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.385   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.385   1.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.385  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.924  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.694   1.333   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.233   1.333   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.694  -4.001   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.924  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.385  -2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.385  -1.333   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.924  -1.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.694  -2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.233  -2.667   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.694  -5.333   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.924  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.385  -4.001   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.385  -5.333   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.694  -0.001   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.924   1.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.694   2.667   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.233   2.667   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.924   3.998   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.694   5.333   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   15   17   19                                                  
CONECT   19   12   18   20                                                  
CONECT   20   19                                                            
CONECT   21   14   22                                                       
CONECT   22    5   21   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

Download
3D PDB for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-glucoside)
Download
SMILES for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-glucoside)
COC1=C(O)C=CC(=C1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
Download
INCHI for NP0335453 ((1RS,2RS)-Guaiacylglycerol 1-glucoside)
InChI=1/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC16H24O10
Average Mass376.3580 Da
Monoisotopic Mass376.13695 Da
IUPAC Name2-[2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(=C1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChI Identifier
InChI=1/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3
InChI KeyXIMYPIWCALSSQZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-2.3ChemAxon
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity85.66 m³·mol⁻¹ChemAxon
Polarizability36.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 ReferencesNot Available