(2E,6E,8E)-N-(2-hydroxy-2-methylpropyl)-10-oxodeca-2,6,8-trienamide

Details

• Internal ID: f63dd412-583e-4bd1-a18e-a72020eae484
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2E,6E,8E)-N-(2-hydroxy-2-methylpropyl)-10-oxodeca-2,6,8-trienamide
• SMILES (Canonical): CC(C)(CNC(=O)C=CCCC=CC=CC=O)O
• SMILES (Isomeric): CC(C)(CNC(=O)/C=C/CC/C=C/C=C/C=O)O
• InChI: InChI=1S/C14H21NO3/c1-14(2,18)12-15-13(17)10-8-6-4-3-5-7-9-11-16/h3,5,7-11,18H,4,6,12H2,1-2H3,(H,15,17)/b5-3+,9-7+,10-8+
• InChI Key: VHSAEFITJMNRDX-MWZJNRMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁NO₃
• Molecular Weight: 251.32 g/mol
• Exact Mass: 251.15214353 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.10

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	93.24%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.61%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.16%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.18%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.49%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.47%	91.11%

Plants that contains it

• Zanthoxylum bungeanum

Cross-Links

• PubChem: 166033765
• LOTUS: LTS0141011
• wikiData: Q105286592