CID 3530570

Details

• Internal ID: 4d12e64d-b4f0-4a3b-bfa8-d04705d4c766
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl 6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
• SMILES (Canonical): CC1C(CC2=C(C=NC=C12)C(=O)OC)O
• SMILES (Isomeric): CC1C(CC2=C(C=NC=C12)C(=O)OC)O
• InChI: InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3
• InChI Key: MJGLQDXKEOEIFB-UHFFFAOYSA-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: 0.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.64%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL2535	P11166	Glucose transporter	86.18%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.81%	81.11%
CHEMBL1951	P21397	Monoamine oxidase A	82.41%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.11%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.79%	91.24%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%

Plants that contains it

• Scaevola racemigera
• Strychnos variabilis

Cross-Links

• PubChem: 3530570
• LOTUS: LTS0099874
• wikiData: Q105165409