Algoafuran

Details

• Internal ID: 4f8267c5-e42f-41bb-aa05-4db25a80b4e7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E)-2-[(4-methylfuran-2-yl)methylidene]-6-methylideneoct-7-enyl] acetate
• SMILES (Canonical): CC1=COC(=C1)C=C(CCCC(=C)C=C)COC(=O)C
• SMILES (Isomeric): CC1=COC(=C1)/C=C(\CCCC(=C)C=C)/COC(=O)C
• InChI: InChI=1S/C17H22O3/c1-5-13(2)7-6-8-16(12-19-15(4)18)10-17-9-14(3)11-20-17/h5,9-11H,1-2,6-8,12H2,3-4H3/b16-10+
• InChI Key: FEZGASWANGXKMU-MHWRWJLKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.90

Synonyms

• [(2E)-2-[(4-methylfuran-2-yl)methylidene]-6-methylideneoct-7-enyl] acetate

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
CHEMBL3401	O75469	Pregnane X receptor	95.98%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.83%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.77%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.21%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.52%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.86%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11747759
• LOTUS: LTS0169030
• wikiData: Q104994283