5-(3,7-Dimethylocta-2,6-dienyl)-5-methoxy-4-methylfuran-2-one

Details

• Internal ID: a09658ea-785c-4f0a-b7b6-0d9f973ea159
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-(3,7-dimethylocta-2,6-dienyl)-5-methoxy-4-methylfuran-2-one
• SMILES (Canonical): CC1=CC(=O)OC1(CC=C(C)CCC=C(C)C)OC
• SMILES (Isomeric): CC1=CC(=O)OC1(CC=C(C)CCC=C(C)C)OC
• InChI: InChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3
• InChI Key: LCMSHPJWLCITEF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.33%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.36%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.87%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.75%	92.08%

Plants that contains it

• Daphnopsis macrophylla

Cross-Links

• PubChem: 78384741
• LOTUS: LTS0126513
• wikiData: Q105161973