Heptadeca-1,8,13,16-tetraen-4,6-diyne-3,11,12-triol

Details

• Internal ID: c34c370e-49f2-48ee-ad74-acb15ed9568c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: heptadeca-1,8,13,16-tetraen-4,6-diyne-3,11,12-triol
• SMILES (Canonical): C=CCC=CC(C(CC=CC#CC#CC(C=C)O)O)O
• SMILES (Isomeric): C=CCC=CC(C(CC=CC#CC#CC(C=C)O)O)O
• InChI: InChI=1S/C17H20O3/c1-3-5-9-13-16(19)17(20)14-11-8-6-7-10-12-15(18)4-2/h3-4,8-9,11,13,15-20H,1-2,5,14H2
• InChI Key: SCTDUGHJAGIOSM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₃
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.65%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.17%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%

Plants that contains it

• Artemisia eriopoda

Cross-Links

• PubChem: 162937771
• LOTUS: LTS0096653
• wikiData: Q105250390