Avocadenofuran

Details

• Internal ID: 5f057c5f-326b-49e3-a900-f12b3acdd888
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-tridec-12-enylfuran
• SMILES (Canonical): C=CCCCCCCCCCCCC1=CC=CO1
• SMILES (Isomeric): C=CCCCCCCCCCCCC1=CC=CO1
• InChI: InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2
• InChI Key: KNKVJBRMGKXDGO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O
• Molecular Weight: 248.40 g/mol
• Exact Mass: 248.214015512 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 7.10

Synonyms

• 25346-24-1
• SDCCGMLS-0066904.P001
• 2-tridec-12-enyluran
• 2-(trideca-12-enyl)furan
• SPECTRUM1505807
• 2-(12-Tridecen-1-yl)furan
• SCHEMBL2606224
• CHEMBL1608830
• CHEBI:178694
• DTXSID101312166
• CCG-214476
• 2-(TRIDEC-12-EN-1-YL)FURAN
• NCGC00095829-01
• SR-05000002495
• SR-05000002495-1
• Q67879706

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	794.3 nM	Potency	via Super-PRED
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	10 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL240	Q12809	HERG	94.12%	89.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.00%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.72%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.61%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.75%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.58%	99.17%

Plants that contains it

• Persea americana

Cross-Links

• PubChem: 6857792
• LOTUS: LTS0109043
• wikiData: Q67879706