6-Ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one

Details

• Internal ID: ca9498cc-9c40-45fa-9573-95f34a29aeab
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
• SMILES (Canonical): CC(=CCCC1(C(=O)CCC(O1)(C)C=C)C)C
• SMILES (Isomeric): CC(=CCCC1(C(=O)CCC(O1)(C)C=C)C)C
• InChI: InChI=1S/C15H24O2/c1-6-14(4)11-9-13(16)15(5,17-14)10-7-8-12(2)3/h6,8H,1,7,9-11H2,2-5H3
• InChI Key: IPMAESOGOSAYQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.32%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	91.86%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.29%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Asteriscus intermedius
• Asteriscus sericeus

Cross-Links

• PubChem: 13919628
• LOTUS: LTS0149339
• wikiData: Q105117316