Pilocarpidine

Details

• Internal ID: c3097a61-8000-47b3-88a1-d4916cdab8e8
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,4R)-3-ethyl-4-(1H-imidazol-5-ylmethyl)oxolan-2-one
• SMILES (Canonical): CCC1C(COC1=O)CC2=CN=CN2
• SMILES (Isomeric): CC[C@H]1[C@H](COC1=O)CC2=CN=CN2
• InChI: InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1
• InChI Key: QVRFSYRSSMDRPS-CBAPKCEASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₂O₂
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.105527694 g/mol
• Topological Polar Surface Area (TPSA): 55.00 Ų
• XlogP: 1.10

Synonyms

• 127-67-3
• (3S,4R)-3-ethyl-4-(1H-imidazol-5-ylmethyl)oxolan-2-one
• EINECS 204-856-8
• 25HXL8A3SJ
• SCHEMBL20101587
• CHEBI:81416
• DTXSID90925758
• 2(3H)-Furanone, 3-ethyldihydro-4-(1H-imidazol-4-ylmethyl)-, (3S-cis)-
• C17964
• 3-Ethyl-4-[(1H-imidazol-5-yl)methyl]oxolan-2-one
• Q27155348
• (3S,4R)-3-Ethyldihydro-4-(1H-imidazol-4-ylmethyl)-2(3H)-furanone
• 2(3H)-Furanone, 3-ethyldihydro-4-(1H-imidazol-4-ylmethyl)-, (3S,4R)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	95.69%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.33%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.67%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.34%	91.38%
CHEMBL230	P35354	Cyclooxygenase-2	87.31%	89.63%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.84%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.71%	89.34%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.65%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.66%	85.14%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.26%	83.57%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.10%	88.84%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.74%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.85%	95.56%

Plants that contains it

• Amorpha fruticosa

Cross-Links

• PubChem: 101603
• LOTUS: LTS0144377
• wikiData: Q27155348