methuenine-N-oxide

Details

• Internal ID: 76d511eb-6897-4445-95bd-7f865d7a17b3
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: (3S,7E,8R)-7-ethylidene-5-methyl-5-oxido-12-aza-5-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one
• SMILES (Canonical): CC=C1C[N+](CC2C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)(C)[O-]
• SMILES (Isomeric): C/C=C\1/C[N+](C[C@@H]2[C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)(C)[O-]
• InChI: InChI=1S/C19H22N2O2/c1-3-12-10-21(2,23)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+,21?/m1/s1
• InChI Key: MADJEOFPDOQBHE-GOSBWFGGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O₂
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.168127949 g/mol
• Topological Polar Surface Area (TPSA): 50.90 Ų
• XlogP: 2.20

Synonyms

• CHEMBL520887

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.44%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	92.08%	98.59%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.89%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.60%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.61%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.10%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.63%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.19%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.35%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.91%	91.49%
CHEMBL2535	P11166	Glucose transporter	81.99%	98.75%

Plants that contains it

• Phoebe grandis
• Tabernaemontana inconspicua

Cross-Links

• PubChem: 44559602
• LOTUS: LTS0111316
• wikiData: Q105181273