(5Z)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one

Details

• Internal ID: f67fc35c-3dae-4444-ac61-c8a792b575b2
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (5Z)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one
• SMILES (Canonical): COC1=CC(=O)OC1=C(C2C(O2)C3=CC=CC=C3)OC
• SMILES (Isomeric): COC\1=CC(=O)O/C1=C(/[C@H]2[C@@H](O2)C3=CC=CC=C3)\OC
• InChI: InChI=1S/C15H14O5/c1-17-10-8-11(16)19-13(10)14(18-2)15-12(20-15)9-6-4-3-5-7-9/h3-8,12,15H,1-2H3/b14-13-/t12-,15+/m0/s1
• InChI Key: RTNGMIUMJUOABT-AHPKVONYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 57.30 Ų
• XlogP: 1.20

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
CHEMBL1951	P21397	Monoamine oxidase A	98.10%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.68%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.26%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.64%	87.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.62%	85.14%
CHEMBL5028	O14672	ADAM10	80.26%	97.50%

Plants that contains it

• Piper sanctum

Cross-Links

• PubChem: 163194469
• LOTUS: LTS0030277
• wikiData: Q105245281