(3S)-pentadeca-9,14-dien-4,6-diyn-3-ol

Details

• Internal ID: 78a40874-6194-4c08-bf61-a6c2f15dbf2a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3S)-pentadeca-9,14-dien-4,6-diyn-3-ol
• SMILES (Canonical): CCC(C#CC#CCC=CCCCC=C)O
• SMILES (Isomeric): CC[C@@H](C#CC#CCC=CCCCC=C)O
• InChI: InChI=1S/C15H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3,8-9,15-16H,1,4-7,10H2,2H3/t15-/m0/s1
• InChI Key: KWLPBQVEAVSPLL-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 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
CHEMBL240	Q12809	HERG	93.19%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.46%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	90.55%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.03%	94.45%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.17%	97.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.41%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.29%	97.29%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 162894043
• LOTUS: LTS0252431
• wikiData: Q105147013