N-[(1S,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]formamide

Details

• Internal ID: f63fb954-3e20-4ce9-b512-d6262b521b09
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: N-[(1S,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]formamide
• InChI: InChI=1S/C20H22N2O5/c1-3-17(24)12-8-18-20(9-15(21-11-23)13(12)10-27-18)14-6-4-5-7-16(14)22(26-2)19(20)25/h4-8,11,13,15,18H,3,9-10H2,1-2H3,(H,21,23)/t13-,15-,18+,20-/m0/s1
• InChI Key: MJTPTOLZWHVKCM-VPZFNDQJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O₅
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.15287181 g/mol
• Topological Polar Surface Area (TPSA): 84.90 Ų
• XlogP: 0.60

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	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.02%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.78%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.97%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.85%	90.00%
CHEMBL5028	O14672	ADAM10	86.12%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.48%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.64%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.37%	99.23%
CHEMBL4072	P07858	Cathepsin B	80.07%	93.67%

Plants that contains it

• Gelsemium elegans

Cross-Links

• PubChem: 101951240
• LOTUS: LTS0071779
• wikiData: Q105165654