(+)-Isofebrifugine

Details

• Internal ID: 7c28270c-7eb5-4b56-99b4-6ecf22eeaf1f
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
• SMILES (Canonical): C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
• SMILES (Isomeric): C1C[C@@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1
• InChI Key: FWVHWDSCPKXMDB-GJZGRUSLSA-N
• Popularity: 56 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉N₃O₃
• Molecular Weight: 301.34 g/mol
• Exact Mass: 301.14264148 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 0.10

Synonyms

• (+)-Isofebrifugine
• 24159-07-7
• CHEMBL3348937
• AKOS037514569
• NCGC00273480-01
• 3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.87%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.77%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.57%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.40%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.50%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.81%	90.08%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	84.52%	87.50%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	83.23%	91.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.35%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.96%	92.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%

Plants that contains it

• Asarum caulescens
• Cedrela odorata
• Cipadessa baccifera
• Hydrangea febrifuga
• Hydrangea macrophylla

Cross-Links

• PubChem: 11208839
• LOTUS: LTS0226994
• wikiData: Q105031658