[(2R,5S)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate

Details

• Internal ID: 22681c57-bdc4-4113-8507-bd843bb6303f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: [(2R,5S)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
• SMILES (Canonical): CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2C13CCC(C(C3)C2(C)C)(C)OC(=O)C
• InChI: InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14?,16?,17?/m1/s1
• InChI Key: HQKQRXZEXPXXIG-GXTNNVKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.50

Synonyms

• AKOS026750628

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	96.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.75%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.61%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.20%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.00%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.34%	96.38%

Plants that contains it

• Artemisia argyi

Cross-Links

• PubChem: 6482
• LOTUS: LTS0230109
• wikiData: Q105109949