Vobasonidine

Details

• Internal ID: e2e66094-b638-42d3-8f7a-672b15390bf3
• Taxonomy: Alkaloids and derivatives > Vobasan alkaloids
• IUPAC Name: methyl (1S,12R,14S,15E)-15-ethylidene-10-[(1S,12S,14S,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
• InChI: InChI=1S/C44H54N4O7/c1-7-25-21-46(3)37-17-29-27-13-9-11-15-33(27)45-39(29)35(19-31(25)43(37,23-49)41(52)54-5)48-34-16-12-10-14-28(34)30-18-38-44(24-50,42(53)55-6)32(20-36(51)40(30)48)26(8-2)22-47(38)4/h7-16,31-32,35-38,45,49-51H,17-24H2,1-6H3/b25-7-,26-8-/t31-,32-,35-,36+,37-,38-,43?,44?/m0/s1
• InChI Key: SKCWAASQBDGIOB-HYDDAQESSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₄N₄O₇
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.39925007 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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	99.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.02%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.28%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	93.50%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.33%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.02%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	91.45%	83.82%
CHEMBL5028	O14672	ADAM10	88.97%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.54%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.12%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%
CHEMBL4208	P20618	Proteasome component C5	81.32%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.28%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.00%	95.83%

Plants that contains it

• Tabernaemontana corymbosa

Cross-Links

• PubChem: 134691677
• LOTUS: LTS0214949
• wikiData: Q104667176