(2S)-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydropyran-4-one

Details

• Internal ID: 87444647-7266-47ee-a598-e3aa9974f77c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2S)-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydropyran-4-one
• SMILES (Canonical): CC1=CC(=O)CC(O1)C2=CC=C(C=C2)O
• SMILES (Isomeric): CC1=CC(=O)C[C@H](O1)C2=CC=C(C=C2)O
• InChI: InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3/t12-/m0/s1
• InChI Key: STTXNQGVHWYOHI-LBPRGKRZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.95%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.51%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.91%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.16%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.30%	90.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.92%	85.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.25%	86.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.04%	90.71%

Plants that contains it

• Scutellaria barbata

Cross-Links

• PubChem: 86330903
• LOTUS: LTS0255806
• wikiData: Q105260617