(6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-one

Details

• Internal ID: b68bcf3c-a15d-4de1-8600-750559987c8a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1)C(C)(C)O
• SMILES (Isomeric): CC1=CC(=O)[C@@H](CC1)C(C)(C)O
• InChI: InChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1
• InChI Key: NESBMOKWNSKETJ-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	92.22%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.90%	91.11%
CHEMBL1871	P10275	Androgen Receptor	87.13%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.76%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.75%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.62%	92.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.51%	90.93%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 13967632
• LOTUS: LTS0092376
• wikiData: Q105178145