[(1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 97b936fa-e7c8-4db1-ac90-dbf11cb8b94e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [(1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C18H22O4/c1-6-12(4)18(21)22-13(5)14-7-8-16(19)15(10-14)17(20)9-11(2)3/h6-10,13,19H,1-5H3/b12-6-/t13-/m0/s1
• InChI Key: OFSBFWXBNNYYOG-TZQNSNDFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.50

Synonyms

There are no found synonyms.

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	97.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.40%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.41%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.44%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.33%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.49%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.36%	91.19%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.52%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.24%	93.56%

Plants that contains it

• Trichogonia grazielae

Cross-Links

• PubChem: 163084791
• LOTUS: LTS0208031
• wikiData: Q105191365