4-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)morpholine

Details

• Internal ID: 0f508b74-660c-4e99-a7f9-f8eb878b27c7
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylprop-2-en-1-one
• SMILES (Canonical): C1COCCN1C(=O)C=CC2=CC3=C(C=C2)OCO3
• SMILES (Isomeric): C1COCCN1C(=O)/C=C/C2=CC3=C(C=C2)OCO3
• InChI: InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2/b4-2+
• InChI Key: YGGASQPEKIGCKJ-DUXPYHPUSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₄
• Molecular Weight: 261.27 g/mol
• Exact Mass: 261.10010796 g/mol
• Topological Polar Surface Area (TPSA): 48.00 Ų
• XlogP: 1.60

Synonyms

• CHEMBL118703
• 74957-53-2
• Morpholine, 4-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)-
• MLS000562661
• 3-Benzo[1,3]dioxol-5-yl-1-morpholin-4-yl-propenone
• SCHEMBL20866523
• HMS2330K17
• BDBM50401985
• STK416912
• AKOS000536036
• NCGC00245485-01
• LS-92423
• SMR000175479
• AB00083056-01
• Z31721639
• (2E)-3-(1,3-benzodioxol-5-yl)-1-(morpholin-4-yl)prop-2-en-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	31622.8 nM	Potency	PMID: 18183025
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	31622.8 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	35481.3 nM	Potency	PMID: 18989978
CHEMBL2039	P27338	Monoamine oxidase B	6390 nM	IC50	PMID: 22014827

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.54%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.21%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.20%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.77%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.02%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL4208	P20618	Proteasome component C5	86.50%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.74%	96.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.56%	90.24%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.29%	87.67%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.90%	94.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.25%	90.71%

Plants that contains it

• Piper nigrum

Cross-Links

• PubChem: 682145
• NPASS: NPC469808
• ChEMBL: CHEMBL118703
• LOTUS: LTS0067355
• wikiData: Q105348074