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Showing NP-Card for 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone (NP0336635)

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Record Information
Version2.0
Created at2024-09-11 07:10:55 UTC
Updated at2024-09-11 07:10:55 UTC
NP-MRD IDNP0336635
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone
Description 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone was first documented in 2021 (PMID: 34373435). Based on a literature review very few articles have been published on 6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)


  Mrv2104 05262309432D          

 12 12  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
    0.7145   -0.4125    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   -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
    1.4289    0.0000    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
    0.0000    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
M  END
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3D MOL for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

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3D SDF for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)

  Mrv2104 05262309432D          

 12 12  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
    0.7145   -0.4125    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   -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
    1.4289    0.0000    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
    0.0000    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=CC(=O)CC(CO)N1

> <INCHI_IDENTIFIER>
InChI=1/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3

> <INCHI_KEY>
SIWHSHNFBDSUFB-UHFFFAOYNA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.18

> <EXACT_MASS>
169.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.7345585866984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-acetyl-2-(hydroxymethyl)-1,2,3,4-tetrahydropyridin-4-one

> <JCHEM_LOGP>
-0.7969146676666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.858253949769754

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.07662265606087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758978954717918

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
44.211499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-6-(hydroxymethyl)-5,6-dihydro-1H-pyridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)
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PDB for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)
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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   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  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6    7                                                       
CONECT    3    7    8                                                       
CONECT    4    6   10                                                       
CONECT    5    1    8   11                                                  
CONECT    6    2    4    9                                                  
CONECT    7    2    3   12                                                  
CONECT    8    3    5    9                                                  
CONECT    9    6    8                                                       
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)
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SMILES for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)
CC(=O)C1=CC(=O)CC(CO)N1
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INCHI for NP0336635 (6-Acetyl-2,3-dihydro-2-(hydroxymethyl)-4(1H)-pyridinone)
InChI=1/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3
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SynonymsNot Available
Chemical FormulaC8H11NO3
Average Mass169.1800 Da
Monoisotopic Mass169.07389 Da
IUPAC Name6-acetyl-2-(hydroxymethyl)-1,2,3,4-tetrahydropyridin-4-one
Traditional Name2-acetyl-6-(hydroxymethyl)-5,6-dihydro-1H-pyridin-4-one
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC(=O)CC(CO)N1
InChI Identifier
InChI=1/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3
InChI KeySIWHSHNFBDSUFB-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-0.8ChemAxon
pKa (Strongest Acidic)15.08ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.21 m³·mol⁻¹ChemAxon
Polarizability16.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 References
  1. Ren J, Li P, Yan D, Li M, Qi J, Wang M, Zhong G, Wu M: Interplay between the Gut Microbiome and Metabolism in Ulcerative Colitis Mice Treated with the Dietary Ingredient Phloretin. J Microbiol Biotechnol. 2021 Oct 28;31(10):1409-1419. doi:  10.4014/jmb.2104.04038. [PubMed:34373435  ]