Dehydroangustifoline

Details

• Internal ID: 917e6116-80f6-4a19-b1d3-2906f811c1dc
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (1R,9S,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-2-en-4-one
• SMILES (Canonical): C=CCC1C2CC(CN1)C3=CC(=O)CCN3C2
• SMILES (Isomeric): C=CC[C@H]1[C@H]2C[C@H](CN1)C3=CC(=O)CCN3C2
• InChI: InChI=1S/C14H20N2O/c1-2-3-13-11-6-10(8-15-13)14-7-12(17)4-5-16(14)9-11/h2,7,10-11,13,15H,1,3-6,8-9H2/t10-,11+,13+/m1/s1
• InChI Key: PZTRDIUYRUKDJQ-MDZLAQPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀N₂O
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.157563266 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.10

Synonyms

• PZTRDIUYRUKDJQ-XIVSLSHWSA-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
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.99%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL228	P31645	Serotonin transporter	90.38%	95.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	87.85%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.64%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	86.36%	94.75%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.10%	92.12%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.00%	91.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.58%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.99%	97.25%
CHEMBL3820	P35557	Hexokinase type IV	83.06%	91.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.24%	99.23%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.64%	92.38%
CHEMBL4208	P20618	Proteasome component C5	81.43%	90.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.23%	82.69%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.94%	88.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.72%	93.99%

Plants that contains it

• Lupinus polyphyllus

Cross-Links

• PubChem: 91747725
• LOTUS: LTS0159469
• wikiData: Q104375724