(5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one

Details

• Internal ID: c1f4d67c-2cb4-4b7b-9527-80ae8c51b108
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C15H24O4/c1-11-6-7-12(10-13(11)16)15(4,17)9-5-8-14(2,3)19-18/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15-/m1/s1
• InChI Key: BCEJGYIGBYZFKB-HZYUJGRASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.50

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
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.28%	89.34%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.29%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.17%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	91.02%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	86.07%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.04%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Achillea clavennae

Cross-Links

• PubChem: 162909534
• LOTUS: LTS0010589
• wikiData: Q104923257