Alstoumerine

Details

• Internal ID: 35e76c2b-6ad6-4df5-be83-517ea76f7569
• Taxonomy: Alkaloids and derivatives > Macroline alkaloids
• IUPAC Name: (1S)-1-[(1S,12S,13R,14S)-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8,15-pentaen-15-yl]ethanol
• SMILES (Canonical): CC(C1=CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)CO)O
• SMILES (Isomeric): C[C@@H](C1=CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO)O
• InChI: InChI=1S/C20H24N2O2/c1-11(24)15-9-22-18-8-14-12-5-3-4-6-17(12)21(2)20(14)19(22)7-13(15)16(18)10-23/h3-6,9,11,13,16,18-19,23-24H,7-8,10H2,1-2H3/t11-,13+,16+,18-,19-/m0/s1
• InChI Key: LWSDVTSJDOUAFK-MHAZOHMYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄N₂O₂
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.183778013 g/mol
• Topological Polar Surface Area (TPSA): 48.60 Ų
• XlogP: 1.30

Synonyms

• alstoumerine
• CHEMBL3338255
• Q27137487

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.81%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.89%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.79%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	89.98%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.81%	95.83%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.00%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.50%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.06%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	82.91%	98.59%
CHEMBL2535	P11166	Glucose transporter	81.24%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.78%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.32%	93.56%

Plants that contains it

• Alstonia angustifolia
• Alstonia macrophylla

Cross-Links

• PubChem: 56926393
• LOTUS: LTS0119726
• wikiData: Q105266826