Juncusyl ester A

Details

• Internal ID: 48e44516-fe13-4436-ac79-a2a0a801096e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1(OCC(O1)COC(=O)C=CC2=CC=C(C=C2)O)C
• SMILES (Isomeric): CC1(OC[C@H](O1)COC(=O)/C=C/C2=CC=C(C=C2)O)C
• InChI: InChI=1S/C15H18O5/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-8,13,16H,9-10H2,1-2H3/b8-5+/t13-/m1/s1
• InChI Key: FUKGNSLDUOSYKO-OQHXTRMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.10

Synonyms

• 63J84AFA8B
• UNII-63J84AFA8B
• 173357-20-5
• ((4S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (2E)-3-(4-hydroxyphenyl)-2-propenoate
• 2-Propenoic acid, 3-(4-hydroxyphenyl)-, ((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (2E)-
• 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, (S-(E))-
• [(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl (2E)-3-(4-hydroxyphenyl)-2-propenoate
• 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, [S-(E)]-
• 2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester, (2E)-

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	98.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.52%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.00%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.57%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.10%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.95%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.23%	89.67%
CHEMBL206	P03372	Estrogen receptor alpha	84.81%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.02%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.53%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	81.84%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.58%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.33%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.14%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

• Juncus effusus

Cross-Links

• PubChem: 101688441
• LOTUS: LTS0137744
• wikiData: Q105001808