1-(Furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione

Details

• Internal ID: 8a34bc05-ba9d-4bce-8a34-1601c24ee021
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 1-(furan-3-yl)-4,9-dihydroxy-4,8-dimethylnonane-1,6-dione
• SMILES (Canonical): CC(CC(=O)CC(C)(CCC(=O)C1=COC=C1)O)CO
• SMILES (Isomeric): CC(CC(=O)CC(C)(CCC(=O)C1=COC=C1)O)CO
• InChI: InChI=1S/C15H22O5/c1-11(9-16)7-13(17)8-15(2,19)5-3-14(18)12-4-6-20-10-12/h4,6,10-11,16,19H,3,5,7-9H2,1-2H3
• InChI Key: CEODATHMFBSLNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 0.20

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
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.34%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.38%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.36%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.19%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.26%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.41%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.59%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86257181
• LOTUS: LTS0130367
• wikiData: Q104955905