Eudistomin B

Details

• Internal ID: fe18dc1c-7dd6-4715-b65f-3b23a2431d78
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: (1E)-7-bromo-6-methoxy-1-(3-methoxy-1,3-dihydropyrrol-2-ylidene)-2,9-dihydropyrido[3,4-b]indole
• SMILES (Canonical): COC1C=CNC1=C2C3=C(C=CN2)C4=CC(=C(C=C4N3)Br)OC
• SMILES (Isomeric): COC\1C=CN/C1=C/2\C3=C(C=CN2)C4=CC(=C(C=C4N3)Br)OC
• InChI: InChI=1S/C17H16BrN3O2/c1-22-13-4-6-19-16(13)17-15-9(3-5-20-17)10-7-14(23-2)11(18)8-12(10)21-15/h3-8,13,19-21H,1-2H3/b17-16+
• InChI Key: ZJAYQMOYDHZTFO-WUKNDPDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆BrN₃O₂
• Molecular Weight: 374.20 g/mol
• Exact Mass: 373.04259 g/mol
• Topological Polar Surface Area (TPSA): 58.30 Ų
• XlogP: 2.90

Synonyms

• Eudistomine B
• 96426-92-5

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	96.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.43%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.30%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.63%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.38%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.89%	95.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.60%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	85.24%	93.31%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.02%	91.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.93%	97.25%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.80%	85.49%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	84.41%	93.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.00%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.67%	95.89%
CHEMBL2885	P07451	Carbonic anhydrase III	83.23%	87.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.07%	89.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.68%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.77%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3037363
• LOTUS: LTS0097396
• wikiData: Q104977122