Phomonitroester

Details

• Internal ID: 348c6899-0857-4560-bf6d-53a791f523ba
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl 3-nitropropanoate
• SMILES (Canonical): C1=CC(=CC=C1CCOC(=O)CC[N+](=O)[O-])O
• SMILES (Isomeric): C1=CC(=CC=C1CCOC(=O)CC[N+](=O)[O-])O
• InChI: InChI=1S/C11H13NO5/c13-10-3-1-9(2-4-10)6-8-17-11(14)5-7-12(15)16/h1-4,13H,5-8H2
• InChI Key: RFTGOLDMAQHAKU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₅
• Molecular Weight: 239.22 g/mol
• Exact Mass: 239.07937252 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: 1.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.78%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.52%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	86.38%	81.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.21%	91.11%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.50%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.19%	86.92%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.08%	100.00%
CHEMBL3194	P02766	Transthyretin	80.33%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101847670
• LOTUS: LTS0135992
• wikiData: Q77504129