Isostearyl ferulate

Details

• Internal ID: 7c88543f-dd14-46cc-8c22-4c4279112d33
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 16-methylheptadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C28H46O4/c1-24(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-22-32-28(30)21-19-25-18-20-26(29)27(23-25)31-3/h18-21,23-24,29H,4-17,22H2,1-3H3/b21-19+
• InChI Key: MWSZIMKFELTDLK-XUTLUUPISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₄
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.33960994 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 10.40

Synonyms

• Ferulic acid isostearyl ester
• Isostearyl ferulate [INCI]
• UNII-877Z5JO557
• 877Z5JO557
• 675584-24-4
• 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, isooctadecyl ester
• RefChem:149990
• 16-methylheptadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Q27269808

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	98.19%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.28%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.97%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.93%	86.33%
CHEMBL3194	P02766	Transthyretin	93.72%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.11%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.03%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.01%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.12%	92.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.81%	85.31%
CHEMBL1907	P15144	Aminopeptidase N	84.84%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.31%	89.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.82%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.46%	94.73%

Plants that contains it

• Dorstenia psilurus

Cross-Links

• PubChem: 23124075
• LOTUS: LTS0009510
• wikiData: Q27269808