Tetradec-12-ene-8,10-diyne-1,4,5-triol

Details

• Internal ID: fb3fda52-f323-41f5-85f6-9d754eadd02e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: tetradec-12-en-8,10-diyne-1,4,5-triol
• SMILES (Canonical): CC=CC#CC#CCCC(C(CCCO)O)O
• SMILES (Isomeric): CC=CC#CC#CCCC(C(CCCO)O)O
• InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-10-13(16)14(17)11-9-12-15/h2-3,13-17H,8-12H2,1H3
• InChI Key: YWMHLJYRWSEYHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.50

Synonyms

• Tetradec-12-ene-8,10-diyne-1,4,5-triol
• DTXSID10764762

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	94.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.84%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.91%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.50%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.21%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	86.64%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.12%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.34%	94.45%

Plants that contains it

• Hyoseris lucida

Cross-Links

• PubChem: 71337007
• LOTUS: LTS0209270
• wikiData: Q82721604