(3S)-8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol

Details

• Internal ID: eb0921cf-8968-4681-beac-a27daa15f71b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S)-8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
• SMILES (Canonical): C=CCCCCCC1C(O1)CC#CC#CC(C=C)O
• SMILES (Isomeric): C=CCCCCC[C@H]1[C@H](O1)CC#CC#C[C@H](C=C)O
• InChI: InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2/t15-,16-,17+/m0/s1
• InChI Key: FTXZFRIHQNXZNH-YESZJQIVSA-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: 4.00

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	92.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	91.57%	95.00%
CHEMBL325	Q13547	Histone deacetylase 1	91.00%	95.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.07%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.69%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.52%	95.58%
CHEMBL2581	P07339	Cathepsin D	80.02%	98.95%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 162935491
• LOTUS: LTS0211589
• wikiData: Q105001456