3-Methyl-6-(6-methyl-4-oxohept-5-en-2-yl)cyclohex-2-en-1-one

Details

• Internal ID: 3b3570a1-5c06-460b-9c34-fdc9120860f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-methyl-6-(6-methyl-4-oxohept-5-en-2-yl)cyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1)C(C)CC(=O)C=C(C)C
• SMILES (Isomeric): CC1=CC(=O)C(CC1)C(C)CC(=O)C=C(C)C
• InChI: InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3
• InChI Key: GJMJFKHIALXTFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.70

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
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.65%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.80%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.10%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.43%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.14%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.68%	97.25%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.85%	90.24%

Plants that contains it

• Curcuma longa
• Lychnophora sellovii

Cross-Links

• PubChem: 102571578
• LOTUS: LTS0055851
• wikiData: Q105009474