2(3H)-Furanone, dihydro-3-((S)-hydroxyphenylmethyl)-4-((1-methyl-1H-imidazol-4-yl)methyl)-, (3S,4R)-

Details

• Internal ID: 3fe1d8f0-6e05-4900-9ca8-330f4c11416a
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > N-substituted imidazoles
• IUPAC Name: (3S,4R)-3-[(S)-hydroxy(phenyl)methyl]-4-[(1-methylimidazol-4-yl)methyl]oxolan-2-one
• SMILES (Canonical): CN1C=C(N=C1)CC2COC(=O)C2C(C3=CC=CC=C3)O
• SMILES (Isomeric): CN1C=C(N=C1)C[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC=CC=C3)O
• InChI: InChI=1S/C16H18N2O3/c1-18-8-13(17-10-18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14-,15+/m0/s1
• InChI Key: OLLOSKHCXIYWIO-AEGPPILISA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₂O₃
• Molecular Weight: 286.33 g/mol
• Exact Mass: 286.13174244 g/mol
• Topological Polar Surface Area (TPSA): 64.40 Ų
• XlogP: 1.60

Synonyms

• EPIISOPILOTURINE
• 2(3H)-Furanone, dihydro-3-((S)-hydroxyphenylmethyl)-4-((1-methyl-1H-imidazol-4-yl)methyl)-, (3S,4R)-
• (3S,4R)-3-[(S)-hydroxy(phenyl)methyl]-4-[(1-methylimidazol-4-yl)methyl]oxolan-2-one
• CHEMBL2386328
• DTXSID70219627
• (3S,4R)-3-((S)-Hydroxy(phenyl)methyl)-4-((1-methyl-1H-imidazol-4-yl)methyl)dihydrofuran-2(3H)-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
CHEMBL4040	P28482	MAP kinase ERK2	99.70%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.79%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.55%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.17%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.46%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.62%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.37%	96.00%
CHEMBL3891	P07384	Calpain 1	80.63%	93.04%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.63%	100.00%

Plants that contains it

• Pilocarpus microphyllus

Cross-Links

• PubChem: 155306
• LOTUS: LTS0076970
• wikiData: Q83096590