4-(1-Methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one

Details

• Internal ID: cb2aa98d-99f5-4b9d-8215-5e21b01ce706
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > P-quinomethanes
• IUPAC Name: 4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
• SMILES (Canonical): CC1=CC(=C(C(=O)CC(C)C)OC)C=CC1=O
• SMILES (Isomeric): CC1=CC(=C(C(=O)CC(C)C)OC)C=CC1=O
• InChI: InChI=1S/C14H18O3/c1-9(2)7-13(16)14(17-4)11-5-6-12(15)10(3)8-11/h5-6,8-9H,7H2,1-4H3
• InChI Key: HVSOTPJYLCLEPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.40

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	95.80%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.28%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.62%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	85.16%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.24%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.14%	94.33%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 85239339
• LOTUS: LTS0241999
• wikiData: Q105034420