Epoxyartemisia ketone

Details

• Internal ID: c159fd1b-308d-4648-8717-68571bfda5e3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one
• SMILES (Canonical): CC1(C(O1)C(=O)C(C)(C)C=C)C
• SMILES (Isomeric): CC1(C(O1)C(=O)C(C)(C)C=C)C
• InChI: InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3
• InChI Key: VDWHYKNCKVKWIG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 1.90

Synonyms

• 1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one
• 5,6-Epoxy-3,3,6-trimethyl-1-hepten-4-one
• SCHEMBL11062525
• CHEBI:195786
• DTXSID401210177
• 79507-83-8
• 1-(3,3-Dimethyl-2-oxiranyl)-2,2-dimethyl-3-buten-1-one
• 1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one, 9CI
• 1-(3,3-Dimethyloxiranyl)-2,2-dimethyl-3-buten-1-one-epoxyartemisia ketone

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	93.74%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.73%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.43%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.00%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.81%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.21%	82.05%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.06%	90.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.99%	96.95%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 11816089
• LOTUS: LTS0154579
• wikiData: Q105284409