4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-one

Details

• Internal ID: 70e57f91-2818-429d-b331-005f3d66416b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-one
• SMILES (Canonical): CC1CC(CC(C1CCC(=O)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O
• InChI: InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9,11-12,15H,5-8H2,1-4H3/t9-,11+,12+/m1/s1
• InChI Key: GZFXCGAUFAQBLT-USWWRNFRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₂
• Molecular Weight: 212.33 g/mol
• Exact Mass: 212.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30

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
CHEMBL4040	P28482	MAP kinase ERK2	98.12%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.63%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.88%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.77%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.05%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.64%	97.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.45%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.88%	94.33%
CHEMBL2581	P07339	Cathepsin D	80.29%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.10%	100.00%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 16216868
• LOTUS: LTS0090748
• wikiData: Q105024372