(5S,6Z)-1-[(2R,3S)-3-methyloxiran-2-yl]tetradeca-6,13-dien-1,3-diyn-5-ol

Details

• Internal ID: 6bbffe43-0abb-4028-95a7-61240b2a51dd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5S,6Z)-1-[(2R,3S)-3-methyloxiran-2-yl]tetradeca-6,13-dien-1,3-diyn-5-ol
• SMILES (Canonical): CC1C(O1)C#CC#CC(C=CCCCCCC=C)O
• SMILES (Isomeric): C[C@H]1[C@H](O1)C#CC#C[C@H](/C=C\CCCCCC=C)O
• InChI: InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3/b12-9-/t15-,16-,17+/m0/s1
• InChI Key: HEYJULODWUSFKN-QUBQUEJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 3.80

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	94.32%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.94%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.90%	95.58%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.87%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.03%	98.95%
CHEMBL1829	O15379	Histone deacetylase 3	85.75%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.12%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.41%	86.33%
CHEMBL325	Q13547	Histone deacetylase 1	80.06%	95.92%

Plants that contains it

• Aster koraiensis

Cross-Links

• PubChem: 163094271
• LOTUS: LTS0202547
• wikiData: Q105027140