7-hydroxy-2-(3-hydroxy-3-methylbutyl)-3H-quinolin-4-one

Details

• Internal ID: a29dc2ab-e615-4c7c-81a0-6ecceb5a29d6
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: 7-hydroxy-2-(3-hydroxy-3-methylbutyl)-3H-quinolin-4-one
• SMILES (Canonical): CC(C)(CCC1=NC2=C(C=CC(=C2)O)C(=O)C1)O
• SMILES (Isomeric): CC(C)(CCC1=NC2=C(C=CC(=C2)O)C(=O)C1)O
• InChI: InChI=1S/C14H17NO3/c1-14(2,18)6-5-9-7-13(17)11-4-3-10(16)8-12(11)15-9/h3-4,8,16,18H,5-7H2,1-2H3
• InChI Key: CVPPLVNYUNUBGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇NO₃
• Molecular Weight: 247.29 g/mol
• Exact Mass: 247.12084340 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.20

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	98.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.82%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.83%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.78%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.99%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.85%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	81.89%	93.31%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.23%	90.93%

Plants that contains it

• Sohnreyia excelsa

Cross-Links

• PubChem: 129716385
• LOTUS: LTS0150399
• wikiData: Q105103303