(2S,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol

Details

• Internal ID: 38705108-b384-4f22-baa2-9f0107f6477a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S,10S,11S)-trideca-8,12-dien-4,6-diyne-2,10,11-triol
• SMILES (Canonical): CC(CC#CC#CC=CC(C(C=C)O)O)O
• SMILES (Isomeric): C[C@@H](CC#CC#CC=C[C@@H]([C@H](C=C)O)O)O
• InChI: InChI=1S/C13H16O3/c1-3-12(15)13(16)10-8-6-4-5-7-9-11(2)14/h3,8,10-16H,1,9H2,2H3/t11-,12-,13-/m0/s1
• InChI Key: LQSHAKTVKPSCBH-AVGNSLFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.90

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
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	90.24%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.32%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.83%	94.45%

Plants that contains it

• Bidens pilosa

Cross-Links

• PubChem: 162872565
• LOTUS: LTS0102310
• wikiData: Q105155734