3-Oxo-alpha-damascone

Details

• Internal ID: aa4c8ad2-725f-47a1-afc0-abf37457199a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC=CC(=O)C1C(=CC(=O)CC1(C)C)C
• SMILES (Isomeric): C/C=C/C(=O)C1C(=CC(=O)CC1(C)C)C
• InChI: InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3/b6-5+
• InChI Key: CATMHDIEBOVJJJ-AATRIKPKSA-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: 1.90

Synonyms

• SCHEMBL11784148
• CATMHDIEBOVJJJ-AATRIKPKSA-N
• 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(1-oxo-2-butenyl)
• 4-[(2E)-2-Butenoyl]-3,5,5-trimethyl-2-cyclohexen-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	93.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.33%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.06%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.02%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.58%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.25%	90.00%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 5352453
• LOTUS: LTS0060018
• wikiData: Q104253617