Methyl 12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

Details

• Internal ID: 2e86330d-eb9d-43f1-a72d-e125c1c8e802
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: methyl 12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
• SMILES (Canonical): CC=C1CN2CCC34C2C(C1C(=C3NC5=CC=CC=C45)C(=O)OC)O
• SMILES (Isomeric): CC=C1CN2CCC34C2C(C1C(=C3NC5=CC=CC=C45)C(=O)OC)O
• InChI: InChI=1S/C20H22N2O3/c1-3-11-10-22-9-8-20-12-6-4-5-7-13(12)21-17(20)15(19(24)25-2)14(11)16(23)18(20)22/h3-7,14,16,18,21,23H,8-10H2,1-2H3
• InChI Key: UBTOWVZIZOJGLD-UHFFFAOYSA-N
• Popularity: 0 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): 61.80 Ų
• XlogP: 1.40

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	98.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.75%	90.00%
CHEMBL5028	O14672	ADAM10	87.58%	97.50%
CHEMBL2535	P11166	Glucose transporter	86.45%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.09%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.51%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.69%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%

Plants that contains it

• Kopsia singapurensis

Cross-Links

• PubChem: 73099129
• LOTUS: LTS0190356
• wikiData: Q105269642