(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one

Details

• Internal ID: cf00ba7f-39f5-4bc1-8d92-1ef6e930dd9d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one
• SMILES (Canonical): CC(C)C(CCC(=O)C)C=CC(C)O
• SMILES (Isomeric): C[C@@H](/C=C/[C@H](CCC(=O)C)C(C)C)O
• InChI: InChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3/b7-5+/t10-,12+/m0/s1
• InChI Key: MMJZHIMAVCJPFS-LCMYJQKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90

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	95.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.31%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.66%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.00%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.28%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.20%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.99%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.95%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 162892243
• LOTUS: LTS0085531
• wikiData: Q105167825