5-[2-(Methylamino)ethyl]benzene-1,2,3-triol

Details

• Internal ID: 629f329f-b8f7-47d5-a825-240ce9b93502
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols > Catecholamines and derivatives
• IUPAC Name: 5-[2-(methylamino)ethyl]benzene-1,2,3-triol
• InChI: InChI=1S/C9H13NO3/c1-10-3-2-6-4-7(11)9(13)8(12)5-6/h4-5,10-13H,2-3H2,1H3
• InChI Key: XBQVPOIMYUOPSA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₃
• Molecular Weight: 183.20 g/mol
• Exact Mass: 183.08954328 g/mol
• Topological Polar Surface Area (TPSA): 72.70 Ų
• XlogP: 0.70

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	97.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.19%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.11%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.07%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Vachellia rigidula

Cross-Links

• PubChem: 101412262
• LOTUS: LTS0201643
• wikiData: Q105324632