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Showing NP-Card for 2-Acetyl-6-ethyl-3-hydroxypyridine (NP0084806)

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Record Information
Version2.0
Created at2022-04-29 05:26:57 UTC
Updated at2022-04-29 05:26:57 UTC
NP-MRD IDNP0084806
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetyl-6-ethyl-3-hydroxypyridine
DescriptionEthanone, 1-(6-ethyl-3-hydroxy-2-pyridinyl)- belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetyl-6-ethyl-3-hydroxypyridine is found in Abelmoschus moschatus . Based on a literature review very few articles have been published on Ethanone, 1-(6-ethyl-3-hydroxy-2-pyridinyl)-.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)


  Mrv1652304292207262D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  2  0  0  0  0
M  END
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3D MOL for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.6619   -0.5164    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.3321   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.4628   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.9180    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    1.6720    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    1.0467   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.8255   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -0.3408   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.0167   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.2901   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -2.2698   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -1.0097   -0.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   -1.1766    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    0.0225   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    0.1750    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.9498   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.9779    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    1.4048    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    2.7703    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    2.8161   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9907   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    0.3413    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.3411   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  2  0
 12  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
  7 20  1  0
  5 19  1  0
  4 18  1  0
M  END
Download

3D SDF for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)


  Mrv1652304292207262D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=NC(C(C)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-3-7-4-5-8(12)9(10-7)6(2)11/h4-5,12H,3H2,1-2H3

> <INCHI_KEY>
VQJWQZNZKZRYGP-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.192

> <EXACT_MASS>
165.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.428395502771885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-ethyl-3-hydroxypyridin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.8774119276666668

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.425912330521761

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.901226640617914

> <JCHEM_PKA_STRONGEST_BASIC>
3.599794911317196

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
45.1312

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-ethyl-3-hydroxypyridin-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)

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PDB for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    3                                                       
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)
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SMILES for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)
CCC1=NC(C(C)=O)=C(O)C=C1
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INCHI for NP0084806 (2-Acetyl-6-ethyl-3-hydroxypyridine)
InChI=1S/C9H11NO2/c1-3-7-4-5-8(12)9(10-7)6(2)11/h4-5,12H,3H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H11NO2
Average Mass165.1920 Da
Monoisotopic Mass165.07898 Da
IUPAC Name1-(6-ethyl-3-hydroxypyridin-2-yl)ethan-1-one
Traditional Name1-(6-ethyl-3-hydroxypyridin-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CCC1=NC(C(C)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C9H11NO2/c1-3-7-4-5-8(12)9(10-7)6(2)11/h4-5,12H,3H2,1-2H3
InChI KeyVQJWQZNZKZRYGP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus moschatusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Hydroxypyridine
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.9ALOGPS
logP1.88ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)8.9ChemAxon
pKa (Strongest Basic)3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.13 m³·mol⁻¹ChemAxon
Polarizability17.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00054401  
Chemspider ID60742038  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91355642  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available