Emerimidine B

Details

• Internal ID: 4368733a-31f1-432f-a5c6-859cdd5fb022
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: 5-hydroxy-4,6-dimethoxy-2,3-dihydroisoindol-1-one
• SMILES (Canonical): COC1=C(C(=C2CNC(=O)C2=C1)OC)O
• SMILES (Isomeric): COC1=C(C(=C2CNC(=O)C2=C1)OC)O
• InChI: InChI=1S/C10H11NO4/c1-14-7-3-5-6(4-11-10(5)13)9(15-2)8(7)12/h3,12H,4H2,1-2H3,(H,11,13)
• InChI Key: HCTMLWLGLOOXBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₄
• Molecular Weight: 209.20 g/mol
• Exact Mass: 209.06880783 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 0.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.08%	98.75%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.31%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.69%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.59%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.65%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.95%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.41%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.03%	94.45%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 53363662
• LOTUS: LTS0068649
• wikiData: Q104167708