(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

Details

• Internal ID: 5700434b-9078-41b4-8c03-05ea6e9fef8a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1)(C(=C)C)OC
• SMILES (Isomeric): CC1=CC(=O)[C@](CC1)(C(=C)C)OC
• InChI: InChI=1S/C11H16O2/c1-8(2)11(13-4)6-5-9(3)7-10(11)12/h7H,1,5-6H2,2-4H3/t11-/m0/s1
• InChI Key: BRTZDCQNZKKULS-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.69%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.77%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.56%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.68%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.49%	94.00%

Plants that contains it

• Mentha spicata subsp. condensata

Cross-Links

• PubChem: 91464345
• LOTUS: LTS0222506
• wikiData: Q104945009