(3R,8S,9Z)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol

Details

• Internal ID: 13430ddc-447c-48dc-bbe3-9b69435b77d4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3R,8S,9Z)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
• SMILES (Canonical): C=CCCCC=CC(C#CC#CC(C=C)O)O
• SMILES (Isomeric): C=CCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
• InChI: InChI=1S/C15H18O2/c1-3-5-6-7-8-12-15(17)13-10-9-11-14(16)4-2/h3-4,8,12,14-17H,1-2,5-7H2/b12-8-/t14-,15+/m1/s1
• InChI Key: UUSIZIHJVGSKEU-DHDOUQCBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80

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	94.01%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	86.50%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL1829	O15379	Histone deacetylase 3	84.79%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.38%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	80.36%	98.35%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 162658702
• LOTUS: LTS0190207
• wikiData: Q105279561