(2e,7e,9e)-N-(2-hydroxy-2-methylpropyl)-6,11-dioxo-2,7,9-dodecatrienamide

Details

• Internal ID: f361d074-80da-482e-9dee-2b99e74cf28a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2E,7E,9E)-N-(2-hydroxy-2-methylpropyl)-6,11-dioxododeca-2,7,9-trienamide
• SMILES (Canonical): CC(=O)C=CC=CC(=O)CCC=CC(=O)NCC(C)(C)O
• SMILES (Isomeric): CC(=O)/C=C/C=C/C(=O)CC/C=C/C(=O)NCC(C)(C)O
• InChI: InChI=1S/C16H23NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,21H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+
• InChI Key: AZXOFPGSNGUUQL-LPPZWSRQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₄
• Molecular Weight: 293.36 g/mol
• Exact Mass: 293.16270821 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 0.40

Synonyms

• (2e,7e,9e)-N-(2-hydroxy-2-methylpropyl)-6,11-dioxo-2,7,9-dodecatrienamide

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	93.89%	89.34%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.91%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.21%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.80%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.30%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.58%	100.00%

Plants that contains it

• Zanthoxylum bungeanum

Cross-Links

• PubChem: 132575014
• LOTUS: LTS0071732
• wikiData: Q104921996