Dimethyl 4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate

Details

• Internal ID: 24489210-dc76-4084-8008-71777971eaf6
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: dimethyl 4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
• InChI: InChI=1S/C25H32N2O6/c1-30-17-7-6-15-18(19(17)31-2)27(22(29)33-4)25-10-9-23(14-16(25)20(28)32-3)8-5-12-26-13-11-24(15,25)21(23)26/h6-7,16,21H,5,8-14H2,1-4H3
• InChI Key: NQKHZSNXAUQSHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂N₂O₆
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.22603674 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 2.70

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	97.71%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.76%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.70%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.57%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.97%	83.82%
CHEMBL5028	O14672	ADAM10	84.00%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.81%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%

Plants that contains it

• Kopsia griffithii

Cross-Links

• PubChem: 162993663
• LOTUS: LTS0162736
• wikiData: Q105183913