2-[(3S)-7-hydroxy-2-oxo-1,3-dihydroindol-3-yl]acetic acid

Details

• Internal ID: 63ae7445-414b-44ee-b1da-7624cdf716b3
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: 2-[(3S)-7-hydroxy-2-oxo-1,3-dihydroindol-3-yl]acetic acid
• SMILES (Canonical): C1=CC2=C(C(=C1)O)NC(=O)C2CC(=O)O
• SMILES (Isomeric): C1=CC2=C(C(=C1)O)NC(=O)[C@H]2CC(=O)O
• InChI: InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/t6-/m0/s1
• InChI Key: RBODBEHKWJZUBG-LURJTMIESA-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): 86.60 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	96.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.05%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.04%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.17%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.34%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.17%	99.15%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 162850521
• LOTUS: LTS0164506
• wikiData: Q105233212