(3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol

Details

• Internal ID: ba0f215b-17aa-4678-b444-86aa4d560944
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,4S,5E,11E)-trideca-1,5,11-trien-7,9-diyne-3,4-diol
• SMILES (Canonical): CC=CC#CC#CC=CC(C(C=C)O)O
• SMILES (Isomeric): C/C=C/C#CC#C/C=C/[C@@H]([C@H](C=C)O)O
• InChI: InChI=1S/C13H14O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h3-5,10-15H,2H2,1H3/b5-3+,11-10+/t12-,13-/m0/s1
• InChI Key: JBNSKDKKTWMOEL-SFXSTHPXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₂
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90

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
CHEMBL4040	P28482	MAP kinase ERK2	89.78%	83.82%
CHEMBL2581	P07339	Cathepsin D	81.82%	98.95%

Plants that contains it

• Dahlia sherffii

Cross-Links

• PubChem: 99644725
• LOTUS: LTS0192193
• wikiData: Q105124460