NP-MRD: Showing NP-Card for 1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside (NP0336239)

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Record Information

Version

2.0

Created at

2024-09-11 05:20:53 UTC

Updated at

2024-09-11 05:20:53 UTC

NP-MRD ID

NP0336239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside

Description

1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307532D          

 23 24  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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    2.4750    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434    2.0625    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    5.7750    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    4.5375    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    7.4250    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
   -0.7145    4.5375    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
    0.7145   -0.4125    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
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H22O7/c1-21-8-2-3-10-4-6-11(7-5-10)22-16-15(20)14(19)13(18)12(9-17)23-16/h2-7,12-20H,8-9H2,1H3/b3-2+

> <INCHI_KEY>
NZZJDBVBBHYGQX-NSCUHMNNNA-N

> <FORMULA>
C16H22O7

> <MOLECULAR_WEIGHT>
326.345

> <EXACT_MASS>
326.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11301887088369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{4-[(1E)-3-methoxyprop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.11269518933333367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091452687792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200141772032602

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
82.069

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{4-[(1E)-3-methoxyprop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

> <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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   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       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    2   21                                                       
CONECT    9   12   17                                                       
CONECT   10    3    4    5                                                  
CONECT   11    6    7   22                                                  
CONECT   12    9   13   23                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   22   23                                                  
CONECT   17    9                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21    1    8                                                       
CONECT   22   11   16                                                       
CONECT   23   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₇

Average Mass

326.3450 Da

Monoisotopic Mass

326.13655 Da

IUPAC Name

2-(hydroxymethyl)-6-{4-[(1E)-3-methoxyprop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{4-[(1E)-3-methoxyprop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1/C16H22O7/c1-21-8-2-3-10-4-6-11(7-5-10)22-16-15(20)14(19)13(18)12(9-17)23-16/h2-7,12-20H,8-9H2,1H3/b3-2+

InChI Key

NZZJDBVBBHYGQX-NSCUHMNNNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-0.11	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.07 m³·mol⁻¹	ChemAxon
Polarizability	34.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside (NP0336239)

MOL for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

3D MOL for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

3D SDF for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

3D-SDF for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

PDB for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

3D PDB for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

SMILES for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

INCHI for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

Structure for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)

3D Structure for NP0336239 (1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside)