Isohematinic acid

Details

• Internal ID: bdbc57b1-9fc6-4a43-8398-eff3c6aa2c20
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones
• IUPAC Name: 3-(4-methylidene-2,5-dioxopyrrolidin-3-yl)propanoic acid
• SMILES (Canonical): C=C1C(C(=O)NC1=O)CCC(=O)O
• SMILES (Isomeric): C=C1C(C(=O)NC1=O)CCC(=O)O
• InChI: InChI=1S/C8H9NO4/c1-4-5(2-3-6(10)11)8(13)9-7(4)12/h5H,1-3H2,(H,10,11)(H,9,12,13)
• InChI Key: HWRKHCHRWDVQPP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO₄
• Molecular Weight: 183.16 g/mol
• Exact Mass: 183.05315777 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: -0.50

Synonyms

• 86408-37-9
• 3-(4-methylidene-2,5-dioxopyrrolidin-3-yl)propanoic acid
• (+-)-2,5-Dioxo-4-methylene-3-pyrrolidinepropanoic acid
• 3-Pyrrolidinepropanoic acid, 2,5-dioxo-4-methylene-, (+-)-
• DTXSID301006816
• AKOS006279849
• 3-(5-Hydroxy-4-methylidene-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propanoic acid

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
CHEMBL221	P23219	Cyclooxygenase-1	90.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.38%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.96%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.67%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135218
• LOTUS: LTS0096711
• wikiData: Q83002642