4,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-one

Details

• Internal ID: 740fbc29-efef-47fe-a276-6e2af198a94b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one
• InChI: InChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3
• InChI Key: WDILKLCBAXJFIA-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.70

Synonyms

• car-3-en-5-one
• 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one
• 81800-50-2
• Bicyclo[4.1.0]hept-3-en-2-one, 4,7,7-trimethyl-
• SCHEMBL10505735
• DTXSID60542395
• CHEBI:192933
• 4,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2-one, 9CI

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	91.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.73%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.09%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.85%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.41%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.12%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.48%	85.30%

Plants that contains it

• Kaempferia galanga

Cross-Links

• PubChem: 13502875
• LOTUS: LTS0134334
• wikiData: Q82419038