3-Hydroxy-6-(3-methylbut-2-enyl)-1,3-dihydroindol-2-one

Details

• Internal ID: 67c1962e-6b5c-4e3c-97dd-0b38137f988b
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolines
• IUPAC Name: 3-hydroxy-6-(3-methylbut-2-enyl)-1,3-dihydroindol-2-one
• SMILES (Canonical): CC(=CCC1=CC2=C(C=C1)C(C(=O)N2)O)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C=C1)C(C(=O)N2)O)C
• InChI: InChI=1S/C13H15NO2/c1-8(2)3-4-9-5-6-10-11(7-9)14-13(16)12(10)15/h3,5-7,12,15H,4H2,1-2H3,(H,14,16)
• InChI Key: VDXLXRFOBZYOIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NO₂
• Molecular Weight: 217.26 g/mol
• Exact Mass: 217.110278721 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 2.10

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
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.64%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.01%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.01%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.52%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101875369
• LOTUS: LTS0201564
• wikiData: Q104199273