Methyl 3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,2'-oxirane]-10-carboxylate

Details

• Internal ID: 6aea7e71-51f8-42c1-b0b1-8b919cc8cfd1
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: methyl 3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,2'-oxirane]-10-carboxylate
• InChI: InChI=1S/C20H22N2O3/c1-11-20(25-11)10-22-8-7-19-12-5-3-4-6-14(12)21-17(19)16(18(23)24-2)13(20)9-15(19)22/h3-6,11,13,15,21H,7-10H2,1-2H3
• InChI Key: JUZLBWLURBHBPB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O₃
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.16304257 g/mol
• Topological Polar Surface Area (TPSA): 54.10 Ų
• XlogP: 1.90

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	98.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.10%	83.82%
CHEMBL4208	P20618	Proteasome component C5	93.10%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.02%	85.14%
CHEMBL5028	O14672	ADAM10	88.58%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.28%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.06%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.12%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.14%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.52%	93.03%

Plants that contains it

• Rhazya stricta

Cross-Links

• PubChem: 13820696
• LOTUS: LTS0213867
• wikiData: Q105135534