(6-Oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl) acetate

Details

• Internal ID: 6f8377cd-54fe-407b-95ac-4583a594ddeb
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Cytisine and derivatives
• IUPAC Name: (6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl) acetate
• SMILES (Canonical): CC(=O)ON1CC2CC(C1)C3=CC=CC(=O)N3C2
• SMILES (Isomeric): CC(=O)ON1CC2CC(C1)C3=CC=CC(=O)N3C2
• InChI: InChI=1S/C13H16N2O3/c1-9(16)18-14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3
• InChI Key: VOAFSMSPSBURQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₃
• Molecular Weight: 248.28 g/mol
• Exact Mass: 248.11609238 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 0.70

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	96.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	88.46%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.49%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.46%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.42%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.19%	91.19%

Plants that contains it

• Petteria ramentacea

Cross-Links

• PubChem: 163018206
• LOTUS: LTS0229551
• wikiData: Q105290055