(11S,16S)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol

Details

• Internal ID: a6e7967c-24e4-4657-9761-9f0840104099
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (11S,16S)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
• SMILES (Canonical): C=CC(C#CC#CC(C=CCCCCCCCCO)O)O
• SMILES (Isomeric): C=C[C@@H](C#CC#C[C@H](C=CCCCCCCCCO)O)O
• InChI: InChI=1S/C18H26O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h2,9,14,17-21H,1,3-8,12,16H2/t17-,18-/m0/s1
• InChI Key: MLGPZCOVWKAPPH-ROUUACIJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.30

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
CHEMBL2885	P07451	Carbonic anhydrase III	92.88%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.01%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	91.36%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.60%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.24%	97.29%
CHEMBL1937	Q92769	Histone deacetylase 2	87.87%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.12%	98.95%

Plants that contains it

• Angelica gigas

Cross-Links

• PubChem: 91477258
• LOTUS: LTS0172529
• wikiData: Q105166621