Hydroxy gamma-sanshool

Details

• Internal ID: ce03a855-c498-4701-b562-208152d3d4f4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (2E,4E,8Z,10E,12E)-N-(2-hydroxypropan-2-yl)tetradeca-2,4,8,10,12-pentaenamide
• SMILES (Canonical): CC=CC=CC=CCCC=CC=CC(=O)NC(C)(C)O
• SMILES (Isomeric): C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NC(C)(C)O
• InChI: InChI=1S/C17H25NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18-17(2,3)20/h4-9,12-15,20H,10-11H2,1-3H3,(H,18,19)/b5-4+,7-6+,9-8-,13-12+,15-14+
• InChI Key: BHHBIFKHVGSQFJ-JDXPBYPHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₂
• Molecular Weight: 275.40 g/mol
• Exact Mass: 275.188529040 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 3.60

Synonyms

• CHEMBL454017

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	94.63%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	89.69%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.57%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.24%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.66%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.56%	98.95%

Plants that contains it

• Zanthoxylum ailanthoides
• Zanthoxylum bungeanum
• Zanthoxylum riedelianum subsp. kellermanii

Cross-Links

• PubChem: 5318129
• LOTUS: LTS0125179
• wikiData: Q104935947