(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one

Details

• Internal ID: 73f82d61-7c45-4f7d-b51d-d4a3d75de35b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: (2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
• SMILES (Canonical): CC1CC(CC(C1=O)C=CC(=O)C)(C)C
• SMILES (Isomeric): C[C@H]1CC(C[C@@H](C1=O)/C=C/C(=O)C)(C)C
• InChI: InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3/b6-5+/t9-,11-/m0/s1
• InChI Key: JWDKMWGLQKDKBL-IYZHVSIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.12%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.80%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Prosopis juliflora

Cross-Links

• PubChem: 163004329
• LOTUS: LTS0030730
• wikiData: Q105136102