[3-Methyl-6-oxo-6-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-2-enyl] acetate

Details

• Internal ID: 69ecb5e6-5bad-4b14-a9d5-93ec63912936
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [3-methyl-6-oxo-6-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-2-enyl] acetate
• SMILES (Canonical): CC(=CCOC(=O)C)CCC(=O)C1(CCCC(C1CCC(=O)C)(C)C)C
• SMILES (Isomeric): CC(=CCOC(=O)C)CCC(=O)C1(CCCC(C1CCC(=O)C)(C)C)C
• InChI: InChI=1S/C22H36O4/c1-16(12-15-26-18(3)24)8-11-20(25)22(6)14-7-13-21(4,5)19(22)10-9-17(2)23/h12,19H,7-11,13-15H2,1-6H3
• InChI Key: KHGRKRPUNMGKCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.78%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.63%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.48%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	84.85%	91.19%
CHEMBL233	P35372	Mu opioid receptor	84.70%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.59%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.27%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.63%	100.00%

Plants that contains it

• Gypothamnium pinifolium

Cross-Links

• PubChem: 163045009
• LOTUS: LTS0193206
• wikiData: Q105141146