Aglamide D

Details

• Internal ID: 60589302-08ee-440e-b9e4-5dd2fc745f4d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives
• IUPAC Name: (E)-1-(2-methoxypyrrolidin-1-yl)-3-phenylprop-2-en-1-one
• SMILES (Canonical): COC1CCCN1C(=O)C=CC2=CC=CC=C2
• SMILES (Isomeric): COC1CCCN1C(=O)/C=C/C2=CC=CC=C2
• InChI: InChI=1S/C14H17NO2/c1-17-14-8-5-11-15(14)13(16)10-9-12-6-3-2-4-7-12/h2-4,6-7,9-10,14H,5,8,11H2,1H3/b10-9+
• InChI Key: UJHOJFYNJYVNOZ-MDZDMXLPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇NO₂
• Molecular Weight: 231.29 g/mol
• Exact Mass: 231.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.30

Synonyms

• CHEMBL490540

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.98%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.50%	96.00%
CHEMBL5028	O14672	ADAM10	85.53%	97.50%
CHEMBL4208	P20618	Proteasome component C5	85.35%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.07%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.65%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.94%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.43%	93.99%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	81.14%	92.86%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 16099511
• LOTUS: LTS0196375
• wikiData: Q105273953