(3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol

Details

• Internal ID: 2fadece6-c390-4c74-b956-6161701bb99b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
• SMILES (Canonical): CC=CC#CC#CC#CC=CC(CO)O
• SMILES (Isomeric): C/C=C\C#CC#CC#C/C=C/C(CO)O
• InChI: InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2-,11-10+
• InChI Key: GVCJUCQUVWZELI-JSQGHLFOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.083729621 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.30%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.32%	99.17%

Plants that contains it

• Bidens campylotheca
• Carthamus tinctorius

Cross-Links

• PubChem: 131751993
• LOTUS: LTS0197904
• wikiData: Q104247040