3-methyl-2-[(2R)-5-oxo-2-prop-1-en-2-ylhexyl]cyclopent-2-en-1-one

Details

• Internal ID: cf75848e-869d-4603-9ac6-636754c30564
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-methyl-2-[(2R)-5-oxo-2-prop-1-en-2-ylhexyl]cyclopent-2-en-1-one
• SMILES (Canonical): CC1=C(C(=O)CC1)CC(CCC(=O)C)C(=C)C
• SMILES (Isomeric): CC1=C(C(=O)CC1)C[C@@H](CCC(=O)C)C(=C)C
• InChI: InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3/t13-/m1/s1
• InChI Key: VALJTPGALJMVTL-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.30

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
CHEMBL4040	P28482	MAP kinase ERK2	98.26%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.15%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.82%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.38%	98.75%

Plants that contains it

• Alpinia oxyphylla
• Cyperus articulatus
• Cyperus longus

Cross-Links

• PubChem: 163047035
• LOTUS: LTS0199935
• wikiData: Q105282837