Dihydrocytisine

Details

• Internal ID: f0b7e1ec-b0b7-47bd-a062-5bb132635b26
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (1S,9S)-7,11-diazatricyclo[7.3.1.02,7]tridec-4-en-6-one
• SMILES (Canonical): C1C=CC(=O)N2C1C3CC(C2)CNC3
• SMILES (Isomeric): C1C=CC(=O)N2C1[C@H]3C[C@H](C2)CNC3
• InChI: InChI=1S/C11H16N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1,3,8-10,12H,2,4-7H2/t8-,9-,10?/m0/s1
• InChI Key: KSXAIQGMVVISIG-XMCUXHSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆N₂O
• Molecular Weight: 192.26 g/mol
• Exact Mass: 192.126263138 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 0.30

Synonyms

• KSXAIQGMVVISIG-UHFFFAOYSA-N

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
CHEMBL3137262	O60341	LSD1/CoREST complex	96.25%	97.09%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	95.71%	94.55%
CHEMBL228	P31645	Serotonin transporter	91.48%	95.51%
CHEMBL222	P23975	Norepinephrine transporter	91.25%	96.06%
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.19%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.56%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.88%	97.21%
CHEMBL1937	Q92769	Histone deacetylase 2	86.78%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.34%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.04%	91.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.93%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.63%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	80.39%	98.59%

Plants that contains it

• Lupinus hintonii

Cross-Links

• PubChem: 91747228
• LOTUS: LTS0120645
• wikiData: Q104376029