(2R,3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one

Details

• Internal ID: ab5910ff-e986-43c1-8ac4-ffdfe3a6b958
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2R,3S,6S)-2-ethyl-3-methyl-6-propan-2-ylcyclohexan-1-one
• SMILES (Canonical): CCC1C(CCC(C1=O)C(C)C)C
• SMILES (Isomeric): CC[C@@H]1[C@H](CC[C@H](C1=O)C(C)C)C
• InChI: InChI=1S/C12H22O/c1-5-10-9(4)6-7-11(8(2)3)12(10)13/h8-11H,5-7H2,1-4H3/t9-,10+,11-/m0/s1
• InChI Key: VXGVKPGULBZBOZ-AXFHLTTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O
• Molecular Weight: 182.30 g/mol
• Exact Mass: 182.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.70

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	96.59%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.82%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.24%	96.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.75%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.64%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.33%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.73%	90.71%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.82%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.70%	100.00%

Plants that contains it

• Cupressus bakeri

Cross-Links

• PubChem: 101667554
• LOTUS: LTS0229042
• wikiData: Q105298488