2,2,5-Trimethyl-4-cyclohepten-1-one

Details

• Internal ID: bd7fe711-f8c6-4984-97cd-a201987b9fd4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2,2,5-trimethylcyclohept-4-en-1-one
• SMILES (Canonical): CC1=CCC(C(=O)CC1)(C)C
• SMILES (Isomeric): CC1=CCC(C(=O)CC1)(C)C
• InChI: InChI=1S/C10H16O/c1-8-4-5-9(11)10(2,3)7-6-8/h6H,4-5,7H2,1-3H3
• InChI Key: SKKTZNHVYFHGDC-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.90

Synonyms

• 19822-67-4
• 2,2,5-Trimethyl-4-cyclohepten-1-one
• 2,2,5-trimethylcyclohept-4-en-1-one
• EINECS 243-351-7
• SCHEMBL7632538
• DTXSID20173543
• SKKTZNHVYFHGDC-UHFFFAOYSA-N
• 2,2,5-trimethyl-cyclohept-4-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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.91%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.22%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.33%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.90%	85.30%

Plants that contains it

• Hesperocyparis sargentii

Cross-Links

• PubChem: 88268
• LOTUS: LTS0222499
• wikiData: Q83043601