[(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate

Details

• Internal ID: 8cba294e-f208-4f46-94ef-df88b3d66c64
• Taxonomy: Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
• IUPAC Name: [(2S)-2-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-ynyl] acetate
• SMILES (Canonical): CC#CC#CC1=CC=C(S1)C#CC(COC(=O)C)O
• SMILES (Isomeric): CC#CC#CC1=CC=C(S1)C#C[C@@H](COC(=O)C)O
• InChI: InChI=1S/C15H12O3S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(17)11-18-12(2)16/h9-10,13,17H,11H2,1-2H3/t13-/m0/s1
• InChI Key: GDUMYEJFTMGMBO-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃S
• Molecular Weight: 272.30 g/mol
• Exact Mass: 272.05071541 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 2.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.70%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.90%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.06%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.98%	96.00%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 26193522
• LOTUS: LTS0128137
• wikiData: Q105006968