4-Hydroxy-6-methyl-2-pyrone

Details

• Internal ID: 33edb283-358d-4572-861d-f418a805cb4e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-6-methylpyran-2-one
• SMILES (Canonical): CC1=CC(=CC(=O)O1)O
• SMILES (Isomeric): CC1=CC(=CC(=O)O1)O
• InChI: InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
• InChI Key: NSYSSMYQPLSPOD-UHFFFAOYSA-N
• Popularity: 240 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₃
• Molecular Weight: 126.11 g/mol
• Exact Mass: 126.031694049 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.50

Synonyms

• 675-10-5
• 2-Hydroxy-6-methyl-4H-pyran-4-one
• 70254-61-4
• 4-Hydroxy-6-methyl-2H-pyran-2-one
• 4-hydroxy-6-methylpyran-2-one
• Triacetic acid lactone
• Triacetate lactone
• 2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-
• 6-Methyl-4-hydroxypyron-(2)
• MFCD00006641
• CHEMBL54907
• S1S883S4EE
• 6-Methyl-4-hydroxypyran-2-one
• CHEBI:16458
• 6-methyl-4-oxidanyl-pyran-2-one
• MFCD18820248
• NSC-34625
• 3,5-Dihydroxysorbic acid delta-lactone
• 6-methyl-4-hydroxy-2-pyrone
• CCRIS 3600
• 4-Hydroxy-6-methylpyran-4-one
• EINECS 211-619-2
• NSC 34625
• BRN 0113815
• UNII-S1S883S4EE
• 4H-Pyran-4-one, 2-hydroxy-6-methyl-
• Spectrum_001904
• SpecPlus_000816
• Spectrum2_001978
• Spectrum3_001720
• Spectrum4_001907
• Spectrum5_000594
• 4-hydroxy-6-methylpyrone
• 6-methyl-4-hydroxypyrone
• 4-hydroxy-6-methyl-pyrone
• 4-hydroxy-6-methylpyranone
• 4-hydroxy-6-methyl pyranone
• BSPBio_003340
• KBioGR_002500
• KBioSS_002438
• 4-hydoxy-6-methyl-2-pyrone
• DivK1c_006912
• SCHEMBL320025
• SCHEMBL918518
• SPECTRUM1600759
• SPBio_002135
• 4- hydoxy-6-methyl-2-pyrone
• 4-hydroxy- 6-methyl-2-pyrone
• 4-hydroxy-6 -methyl-2-pyrone
• 4-hydroxy-6-methyl pyr-2-one
• DTXSID1060974
• KBio1_001856
• KBio2_002432
• KBio2_005000
• KBio2_007568
• KBio3_002560
• 4-hydroxy-6-methyl-pyran-2-one
• 6-methyl-4-hydroxy pyran-2-one
• OOKCZXGEYPSNIM-UHFFFAOYSA-N
• 3,5-Dihydroxysorbic acid d-lactone
• AMY23278
• HY-Y1634
• NSC34625
• BDBM50405204
• CCG-39516
• 4-Hydroxy-6-methyl-2-pyrone, 98%
• AKOS000119605
• AKOS016007260
• CS-W020045
• SDCCGMLS-0066925.P001
• NCGC00095976-01
• NCGC00095976-02
• NCGC00178130-01
• AC-27196
• PD000450
• SY001948
• SY105730
• 4-HYDROXY-6-METHYL-.ALPHA.-PYRONE
• CS-0061284
• FT-0618665
• FT-0715301
• H0715
• EN300-20217
• 7H-939
• C02752
• F14831
• O10801
• A866649
• SR-05000002374
• Q7839869
• SR-05000002374-1
• W-104713
• BRD-K77202630-001-02-9
• BRD-K77202630-001-03-7
• SORBIC ACID, 3,5-DIHYDROXY-, .DELTA.-LACTONE
• F0001-1779
• Z104477314
• InChI=1/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H
• KJ6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2524	P06280	Alpha-galactosidase A	794.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	92.72%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.90%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.03%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.42%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.72%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54675757
• LOTUS: LTS0063593
• wikiData: Q7839869