4-(2,2-Dimethyl-6-methylidenecyclohexyl)but-3-en-2-one

Details

• Internal ID: ae9cb588-46fe-4e1b-b49c-3ba19879bf09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
• SMILES (Canonical): CC(=O)C=CC1C(=C)CCCC1(C)C
• SMILES (Isomeric): CC(=O)C=CC1C(=C)CCCC1(C)C
• InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3
• InChI Key: SFEOKXHPFMOVRM-UHFFFAOYSA-N
• Popularity: 47 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O
• Molecular Weight: 192.30 g/mol
• Exact Mass: 192.151415257 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.20

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	94.21%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.94%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	87.46%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.16%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.99%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	83.43%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.96%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.05%	100.00%

Plants that contains it

• Sideritis hirsuta

Cross-Links

• PubChem: 62327
• LOTUS: LTS0115331
• wikiData: Q105251709