3-[(2R,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxiran-2-yl]propyl acetate

Details

• Internal ID: 22f11e46-99d6-447a-8334-12c586a23ead
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 3-[(2R,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxiran-2-yl]propyl acetate
• SMILES (Canonical): CC#CC#CC#CC=CC1C(O1)CCCOC(=O)C
• SMILES (Isomeric): CC#CC#CC#C/C=C/[C@@H]1[C@H](O1)CCCOC(=O)C
• InChI: InChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-16(19-15)12-10-13-18-14(2)17/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16-/m1/s1
• InChI Key: NHOSDOUZJCLEJD-BVPRHBRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₃
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.109944368 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.52%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.13%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.34%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.21%	97.21%

Plants that contains it

• Calea reticulata

Cross-Links

• PubChem: 162879910
• LOTUS: LTS0082215
• wikiData: Q105179518