5-[(1S)-1-hydroxyethyl]-2-propan-2-ylidene-1-benzofuran-3-one

Details

• Internal ID: 4a1a57c6-f313-4ad1-a878-2895cc06762b
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 5-[(1S)-1-hydroxyethyl]-2-propan-2-ylidene-1-benzofuran-3-one
• SMILES (Canonical): CC(C1=CC2=C(C=C1)OC(=C(C)C)C2=O)O
• SMILES (Isomeric): C[C@@H](C1=CC2=C(C=C1)OC(=C(C)C)C2=O)O
• InChI: InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,8,14H,1-3H3/t8-/m0/s1
• InChI Key: ROWWZMMEUAEBOW-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50

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	97.78%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.35%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.85%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.30%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.07%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.57%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.70%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.69%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.52%	86.33%

Plants that contains it

• Verbesina luetzelburgii

Cross-Links

• PubChem: 162885438
• LOTUS: LTS0236481
• wikiData: Q105242522