3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one

Details

• Internal ID: 6fc78796-3ed6-4547-8f9d-a863757b26cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1C=CC(=O)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1C=CC(=O)C)(C)C
• InChI: InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3
• InChI Key: MLYOGKJJENFVJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.60

Synonyms

• DTXSID90942263
• 3,5,5-TRIMETHYL-4-(3-OXOBUT-1-EN-1-YL)CYCLOHEX-2-EN-1-ONE

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	95.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.07%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.67%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.50%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.00%	85.30%
CHEMBL1871	P10275	Androgen Receptor	80.32%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

• Chenopodium album
• Tridax procumbens
• Viburnum dilatatum

Cross-Links

• PubChem: 522724
• LOTUS: LTS0149504
• wikiData: Q82919230