(3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol

Details

• Internal ID: e9dd06b2-d896-4713-98da-b7a3eba03750
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (3R)-6-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]oxan-3-ol
• InChI: InChI=1S/C13H14O2S/c14-11-7-8-12(15-10-11)4-1-2-5-13-6-3-9-16-13/h1,3-4,6,9,11-12,14H,7-8,10H2/b4-1+/t11-,12?/m1/s1
• InChI Key: QYGKLTYSOQEEBP-LHHLUADNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₂S
• Molecular Weight: 234.32 g/mol
• Exact Mass: 234.07145086 g/mol
• Topological Polar Surface Area (TPSA): 57.70 Ų
• XlogP: 2.20

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	96.18%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.06%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	91.95%	90.17%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	89.17%	96.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.84%	92.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.62%	94.62%

Plants that contains it

• Chaetanthera chilensis

Cross-Links

• PubChem: 14890328
• LOTUS: LTS0224229
• wikiData: Q104397262