(2S)-2-[(1R,2S)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one

Details

• Internal ID: 61b8e76b-335c-44b3-a644-1644daa55453
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (2S)-2-[(1R,2S)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
• SMILES (Canonical): C1C=CC(=O)OC1C(C(C2=CC=CC=C2)O)O
• SMILES (Isomeric): C1C=CC(=O)O[C@@H]1[C@@H]([C@H](C2=CC=CC=C2)O)O
• InChI: InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13-/m0/s1
• InChI Key: RTNQVKQMVIXUPZ-DRZSPHRISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.00

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	93.74%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.25%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.17%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.39%	94.08%
CHEMBL4208	P20618	Proteasome component C5	82.03%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.23%	98.95%

Plants that contains it

• Goniothalamus leiocarpus

Cross-Links

• PubChem: 118722979
• LOTUS: LTS0183326
• wikiData: Q105245288