Rhexifoline

Details

• Internal ID: 15285cce-3637-4d6c-8703-a9a2f2d352b4
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl (5R,7R)-5-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
• SMILES (Canonical): CC1CC(C2=C(C=NC=C12)C(=O)OC)O
• SMILES (Isomeric): C[C@@H]1C[C@H](C2=C(C=NC=C12)C(=O)OC)O
• InChI: InChI=1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1
• InChI Key: SEQJFRYHSZPDOC-HZGVNTEJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₃
• Molecular Weight: 207.23 g/mol
• Exact Mass: 207.08954328 g/mol
• Topological Polar Surface Area (TPSA): 59.40 Ų
• XlogP: 0.60

Synonyms

• 93915-32-3
• C09986
• AC1L4GKH
• CTK5H3886
• methyl (5R,7R)-5-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
• CHEBI:8826
• DTXSID60917201
• Q27108155
• methyl 5-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate

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	97.52%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.96%	81.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.72%	97.53%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.87%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.41%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.50%	98.75%

Plants that contains it

• Castilleja rhexifolia
• Castilleja sulphurea
• Kunzea ambigua

Cross-Links

• PubChem: 185301
• LOTUS: LTS0104227
• wikiData: Q105147814