Muscoride B

Details

• Internal ID: 0b66bd63-513d-445e-a461-06f178b82002
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
• IUPAC Name: 3-methylbut-2-enyl 2-[5-methyl-2-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(3-methylbut-2-enylamino)pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
• InChI: InChI=1S/C31H41N5O6/c1-8-20(6)25(32-13-11-18(2)3)30(37)36-14-9-10-24(36)28-33-22(16-40-28)27-35-26(21(7)42-27)29-34-23(17-41-29)31(38)39-15-12-19(4)5/h11-12,16-17,20,24-25,32H,8-10,13-15H2,1-7H3/t20-,24-,25-/m0/s1
• InChI Key: RYLVRVUEEVJKJO-OPXMRZJTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₁N₅O₆
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.30568404 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 5.30

Synonyms

• 3-methylbut-2-enyl 2-[5-methyl-2-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(3-methylbut-2-enylamino)pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
• 3-Methylbut-2-en-1-yl 2-(5-methyl-2-(2-((2S)-1-((2S,3S)-3-methyl-2-((3-methylbut-2-en-1-yl)amino)pentanoyl)pyrrolidin-2-yl)-1,3-oxazol-4-yl)-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylic acid
• 3-Methylbut-2-en-1-yl 2-(5-methyl-2-{2-[(2S)-1-[(2S,3S)-3-methyl-2-[(3-methylbut-2-en-1-yl)amino]pentanoyl]pyrrolidin-2-yl]-1,3-oxazol-4-yl}-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylic acid
• 3-methylbut-2-en-1-yl 5'-methyl-2''-((S)-1-((2S,3S)-3-methyl-2-((3-methylbut-2-en-1-yl)amino)pentanoyl)pyrrolidin-2-yl)-(2,4':2',4''-teroxazole)-4-carboxylate
• 3-methylbut-2-en-1-yl 5'-methyl-2''-((S)-1-((2S,3S)-3-methyl-2-((3-methylbut-2-en-1-yl)amino)pentanoyl)pyrrolidin-2-yl)-[2,4':2',4''-teroxazole]-4-carboxylate
• 3-methylbut-2-enyl 2-(5-methyl-2-(2-((2S)-1-((2S,3S)-3-methyl-2-(3-methylbut-2-enylamino)pentanoyl)pyrrolidin-2-yl)-1,3-oxazol-4-yl)-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate
• RefChem:160188
• CHEBI:227344
• DTXSID901334075
• 3-Methylbut-2-en-1-yl 2~5~-methyl-3~2~-{(2S)-1-[N-(3-methylbut-2-en-1-yl)-L-isoleucyl]pyrrolidin-2-yl}[1~2~,2~4~:2~2~,3~4~-ter-1,3-oxazole]-1~4~-carboxylate

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
CHEMBL2581	P07339	Cathepsin D	96.94%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	96.76%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.19%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.39%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.49%	98.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.52%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.88%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.48%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.44%	97.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.43%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.34%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.96%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.47%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.19%	97.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.16%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.96%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682347
• LOTUS: LTS0206268
• wikiData: Q105247682