10-Methoxycathafoline

Details

• Internal ID: 751cff93-ee6b-497c-83eb-fe4b2a0a68b3
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: methyl (1R,9R,10S,12S,13E,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
• SMILES (Canonical): CC=C1CN2CCC34C(C1CC2C3N(C5=C4C=C(C=C5)OC)C)C(=O)OC
• SMILES (Isomeric): C/C=C\1/CN2CC[C@]34[C@H]([C@@H]1C[C@H]2[C@@H]3N(C5=C4C=C(C=C5)OC)C)C(=O)OC
• InChI: InChI=1S/C22H28N2O3/c1-5-13-12-24-9-8-22-16-10-14(26-3)6-7-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)27-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5-/t15-,18+,19-,20+,22+/m1/s1
• InChI Key: CZQHEAVUHGUKFA-XCSSOUJTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈N₂O₃
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.20999276 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 2.50

Synonyms

• CHEMBL2332143

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	99.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.69%	95.56%
CHEMBL4208	P20618	Proteasome component C5	95.59%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.32%	91.03%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.96%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL2535	P11166	Glucose transporter	87.18%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.52%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.52%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.50%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.05%	91.07%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.95%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.61%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.99%	94.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.65%	95.69%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.38%	100.00%

Plants that contains it

• Alstonia angustifolia
• Alstonia macrophylla

Cross-Links

• PubChem: 71719400
• LOTUS: LTS0167247
• wikiData: Q104972977