(3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol

Details

• Internal ID: 1c98aeb1-cc3b-43b4-ac82-2a5745660e72
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (3S,8E,11R,12E,14Z)-heptadeca-1,8,12,14-tetraen-4,6-diyne-3,11-diol
• SMILES (Canonical): CCC=CC=CC(CC=CC#CC#CC(C=C)O)O
• SMILES (Isomeric): CC/C=C\C=C\[C@@H](C/C=C/C#CC#C[C@H](C=C)O)O
• InChI: InChI=1S/C17H20O2/c1-3-5-6-10-14-17(19)15-12-9-7-8-11-13-16(18)4-2/h4-6,9-10,12,14,16-19H,2-3,15H2,1H3/b6-5-,12-9+,14-10+/t16-,17-/m0/s1
• InChI Key: LMTILNTWHMTNFH-ZRRHQDCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₂
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20

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	90.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.93%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.85%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.27%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.12%	85.14%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	80.38%	97.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.10%	91.11%

Plants that contains it

• Artemisia eriopoda

Cross-Links

• PubChem: 162849256
• LOTUS: LTS0079588
• wikiData: Q105154135