(1R,2S,4S,5R,7S,9R)-1',9-dimethyl-2-(2-oxopropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one

Details

• Internal ID: efebce31-9dca-453c-87bb-26fc79b11b33
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: (1R,2S,4S,5R,7S,9R)-1',9-dimethyl-2-(2-oxopropyl)spiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
• SMILES (Canonical): CC1N2C3CC(C(C2CC34C5=CC=CC=C5N(C4=O)C)CO1)CC(=O)C
• SMILES (Isomeric): C[C@@H]1N2[C@H]3C[C@H]([C@H]([C@@H]2C[C@@]34C5=CC=CC=C5N(C4=O)C)CO1)CC(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-12(24)8-14-9-19-21(10-18-15(14)11-26-13(2)23(18)19)16-6-4-5-7-17(16)22(3)20(21)25/h4-7,13-15,18-19H,8-11H2,1-3H3/t13-,14-,15-,18+,19+,21-/m1/s1
• InChI Key: FUFCKBIZSJGNAI-RKBASDMCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₃
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.19434270 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.60

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	97.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.79%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.32%	86.33%
CHEMBL5028	O14672	ADAM10	83.31%	97.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.20%	85.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%

Plants that contains it

• Alstonia angustifolia
• Alstonia macrophylla

Cross-Links

• PubChem: 15884897
• LOTUS: LTS0071297
• wikiData: Q105001662