4-(1,2-dihydroxypropyl)-2-(1-hydroxyethyl)-2H-furan-5-one

Details

• Internal ID: f06c32f3-639c-4097-858e-072936f83983
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-(1,2-dihydroxypropyl)-2-(1-hydroxyethyl)-2H-furan-5-one
• SMILES (Canonical): CC(C1C=C(C(=O)O1)C(C(C)O)O)O
• SMILES (Isomeric): CC(C1C=C(C(=O)O1)C(C(C)O)O)O
• InChI: InChI=1S/C9H14O5/c1-4(10)7-3-6(9(13)14-7)8(12)5(2)11/h3-5,7-8,10-12H,1-2H3
• InChI Key: ARUCEWIJCNEASJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₅
• Molecular Weight: 202.20 g/mol
• Exact Mass: 202.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.50

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
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	85.93%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.73%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.82%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.81%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.35%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063989
• LOTUS: LTS0071304
• wikiData: Q103816378