Cis-N-Feruloyloctopamine

Details

• Internal ID: 57b4dd79-3183-48b2-8225-d9cad8f0a381
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C\C(=O)NCC(C2=CC=C(C=C2)O)O)O
• InChI: InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3-
• InChI Key: VJSCHQMOTSXAKB-OQFOIZHKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉NO₅
• Molecular Weight: 329.30 g/mol
• Exact Mass: 329.12632271 g/mol
• Topological Polar Surface Area (TPSA): 99.00 Ų
• XlogP: 1.80

Synonyms

• Cis-N-Feruloyloctopamine
• SCHEMBL4254659
• CHEMBL2337114

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.54%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.53%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL4208	P20618	Proteasome component C5	93.27%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.81%	89.62%
CHEMBL2535	P11166	Glucose transporter	89.90%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.47%	86.33%
CHEMBL3194	P02766	Transthyretin	88.15%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	87.84%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.13%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.64%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL210	P07550	Beta-2 adrenergic receptor	81.63%	96.90%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.39%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.32%	90.71%

Plants that contains it

• Antidesma membranaceum
• Lycium barbarum
• Lycium chinense
• Polygonatum odoratum
• Solanum tuberosum

Cross-Links

• PubChem: 68976271
• NPASS: NPC312770
• ChEMBL: CHEMBL2337114
• LOTUS: LTS0050252
• wikiData: Q105287481