4-Hydroxy-5-methyl-2-(3-methylpentyl)-2,3-dihydropyran-6-one

Details

• Internal ID: 658f259c-5e4e-46ad-8cb3-e3d372867c7c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 4-hydroxy-5-methyl-2-(3-methylpentyl)-2,3-dihydropyran-6-one
• SMILES (Canonical): CCC(C)CCC1CC(=C(C(=O)O1)C)O
• SMILES (Isomeric): CCC(C)CCC1CC(=C(C(=O)O1)C)O
• InChI: InChI=1S/C12H20O3/c1-4-8(2)5-6-10-7-11(13)9(3)12(14)15-10/h8,10,13H,4-7H2,1-3H3
• InChI Key: OSWJYTAYRCLDMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.06%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.91%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.98%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.49%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.25%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.40%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.69%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122403121
• LOTUS: LTS0107217
• wikiData: Q104193712