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

Details

• Internal ID: 3175ded9-4aeb-420f-9422-d42d751a8739
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
• SMILES (Canonical): CCCCCCCC1C(O1)CC#CC#CC(C=C)O
• SMILES (Isomeric): CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(C=C)O
• InChI: InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15?,16-,17+/m0/s1
• InChI Key: GVLDSGIQZAFIAN-LRUHZDSUSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.50

Synonyms

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

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	94.94%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.46%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.56%	92.86%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.10%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.88%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.37%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.94%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.91%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	85.46%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.85%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.77%	95.58%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.02%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.07%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.24%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.59%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.23%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	80.20%	99.43%

Plants that contains it

• Niphogeton ternata
• Panax ginseng
• Panax pseudoginseng
• Panax quinquefolius

Cross-Links

• PubChem: 10730081
• LOTUS: LTS0221341
• wikiData: Q104376077