(5R)-5-[(E,5R)-5-hydroxyhex-3-en-1-ynyl]oxolan-2-one

Details

• Internal ID: c826b917-0341-4907-923c-74285c7c30a0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5R)-5-[(E,5R)-5-hydroxyhex-3-en-1-ynyl]oxolan-2-one
• SMILES (Canonical): CC(C=CC#CC1CCC(=O)O1)O
• SMILES (Isomeric): C[C@H](/C=C/C#C[C@H]1CCC(=O)O1)O
• InChI: InChI=1S/C10H12O3/c1-8(11)4-2-3-5-9-6-7-10(12)13-9/h2,4,8-9,11H,6-7H2,1H3/b4-2+/t8-,9+/m1/s1
• InChI Key: YBINBZCRYSTRIP-DTBGECHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.60

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.85%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.21%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.76%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.21%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.98%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.84%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.67%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.40%	100.00%

Plants that contains it

• Boltonia asteroides

Cross-Links

• PubChem: 163187072
• LOTUS: LTS0271138
• wikiData: Q105345858