Hydroxy alpha sanshool

Details

• Internal ID: e4db4e12-d773-4b01-ad95-e0fa0397870b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
• SMILES (Canonical): CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O
• SMILES (Isomeric): CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O
• InChI: InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)
• InChI Key: LHFKHAVGGJJQFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO₂
• Molecular Weight: 263.37 g/mol
• Exact Mass: 263.188529040 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 2.80

Synonyms

• FT-0771987
• FT-0775935
• Q900922

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL218	P21554	Cannabinoid CB1 receptor	9 nM	IC50	via Super-PRED
CHEMBL253	P34972	Cannabinoid CB2 receptor	59 nM; 131 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.23%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.10%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.93%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.03%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.79%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.35%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.35%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.57%	96.95%

Plants that contains it

• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 53429684
• LOTUS: LTS0237232
• wikiData: Q105151742