2-(1,2-Dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one

Details

• Internal ID: b79bf29a-db7d-4fc4-bf26-01f0de7afa9d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-(1,2-dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one
• SMILES (Canonical): C1=CC=C(C=C1)C(C(C2C(C=CC(=O)O2)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(C(C2C(C=CC(=O)O2)O)O)O
• InChI: InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H
• InChI Key: AWCDBKHWVKLXEE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.40

Synonyms

• 2-(1,2-dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one
• NCGC00384670-01!2-(1,2-dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.52%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.30%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.05%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.70%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.60%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.20%	87.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.19%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%

Plants that contains it

• Goniothalamus amuyon
• Goniothalamus borneensis
• Goniothalamus laoticus

Cross-Links

• PubChem: 45360156
• LOTUS: LTS0160673
• wikiData: Q104919944