(4S)-1-(furan-3-yl)-4-hydroxy-4,8-dimethylnon-7-ene-1,6-dione

Details

• Internal ID: 4ab969f6-8649-4a59-bd1a-9b0d8107c31c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (4S)-1-(furan-3-yl)-4-hydroxy-4,8-dimethylnon-7-ene-1,6-dione
• SMILES (Canonical): CC(=CC(=O)CC(C)(CCC(=O)C1=COC=C1)O)C
• SMILES (Isomeric): CC(=CC(=O)C[C@](C)(CCC(=O)C1=COC=C1)O)C
• InChI: InChI=1S/C15H20O4/c1-11(2)8-13(16)9-15(3,18)6-4-14(17)12-5-7-19-10-12/h5,7-8,10,18H,4,6,9H2,1-3H3/t15-/m0/s1
• InChI Key: GENURIBYATWERM-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 1.60

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
CHEMBL4040	P28482	MAP kinase ERK2	95.03%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	93.54%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.83%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.22%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.52%	85.14%

Plants that contains it

• Athanasia crithmifolia

Cross-Links

• PubChem: 162951584
• LOTUS: LTS0075843
• wikiData: Q105007246