1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-acetic acid, 1,5,6,8-tetrahydro-8-oxo-, (1R)-

Details

• Internal ID: c5c90baa-5811-42e4-88ba-644bb8a3c105
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Cytisine and derivatives
• IUPAC Name: 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
• SMILES (Canonical): C1C2CN(CC1C3=CC=CC(=O)N3C2)CC(=O)O
• SMILES (Isomeric): C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)CC(=O)O
• InChI: InChI=1S/C13H16N2O3/c16-12-3-1-2-11-10-4-9(6-15(11)12)5-14(7-10)8-13(17)18/h1-3,9-10H,4-8H2,(H,17,18)/t9-,10+/m0/s1
• InChI Key: UZCDOCUFLDOKIX-VHSXEESVSA-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): 60.80 Ų
• XlogP: -2.00

Synonyms

• 1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-acetic acid, 1,5,6,8-tetrahydro-8-oxo-, (1R)-
• 72362-04-0

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	96.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	87.64%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.06%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.05%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.69%	99.23%

Plants that contains it

• Sophora koreensis

Cross-Links

• PubChem: 92344070
• LOTUS: LTS0177752
• wikiData: Q105282105