2-(1a-hydroxy-2H-oxireno[2,3-b]indol-6b-yl)acetic acid

Details

• Internal ID: 68327117-fa4e-47cf-929c-2aa3e2779582
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: 2-(1a-hydroxy-2H-oxireno[2,3-b]indol-6b-yl)acetic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C3(C(N2)(O3)O)CC(=O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C3(C(N2)(O3)O)CC(=O)O
• InChI: InChI=1S/C10H9NO4/c12-8(13)5-9-6-3-1-2-4-7(6)11-10(9,14)15-9/h1-4,11,14H,5H2,(H,12,13)
• InChI Key: VYRWAFHEFKCVID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₄
• Molecular Weight: 207.18 g/mol
• Exact Mass: 207.05315777 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: -0.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.19%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.70%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.81%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 101416188
• LOTUS: LTS0059246
• wikiData: Q105299286