2-Hexa-1,3-dienyl-5-methoxy-4-(3-methoxybutanoyl)-2-methylfuran-3-one

Details

• Internal ID: e613ee64-e2dc-4a52-ae14-c085e067e76d
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-hexa-1,3-dienyl-5-methoxy-4-(3-methoxybutanoyl)-2-methylfuran-3-one
• SMILES (Canonical): CCC=CC=CC1(C(=O)C(=C(O1)OC)C(=O)CC(C)OC)C
• SMILES (Isomeric): CCC=CC=CC1(C(=O)C(=C(O1)OC)C(=O)CC(C)OC)C
• InChI: InChI=1S/C17H24O5/c1-6-7-8-9-10-17(3)15(19)14(16(21-5)22-17)13(18)11-12(2)20-4/h7-10,12H,6,11H2,1-5H3
• InChI Key: LHMJRRLGZPCRAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.70

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.24%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.85%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.51%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.10%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.74%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	81.08%	94.73%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.03%	80.00%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 162863049
• LOTUS: LTS0083248
• wikiData: Q105151847