Oxazolomycin A2

Details

• Internal ID: b73493ca-5d0d-43c9-a083-08613d4fb566
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (2S,3S,4R)-3-hydroxy-3-[(1S,3R,4R)-4-hydroxy-9-[[(3R)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
• SMILES (Canonical): CC1C(=O)N(C(C1(C(CC(C)C(C=CC=CCNC(=O)C(C)(C)C(C(=CC=CC=CCC2=CN=CO2)C)O)O)OC)O)(CO)C(=O)O)C
• SMILES (Isomeric): C[C@H]1C(=O)N([C@]([C@@]1([C@H](C[C@@H](C)[C@H](C=CC=CCNC(=O)C(C)(C)[C@@H](C(=CC=CC=CCC2=CN=CO2)C)O)O)OC)O)(CO)C(=O)O)C
• InChI: InChI=1S/C35H51N3O10/c1-23(15-11-8-9-12-16-26-20-36-22-48-26)29(41)33(4,5)31(43)37-18-14-10-13-17-27(40)24(2)19-28(47-7)35(46)25(3)30(42)38(6)34(35,21-39)32(44)45/h8-15,17,20,22,24-25,27-29,39-41,46H,16,18-19,21H2,1-7H3,(H,37,43)(H,44,45)/t24-,25+,27+,28+,29-,34-,35-/m1/s1
• InChI Key: JRRBOEASUSITIK-FCLWUBLVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₁N₃O₁₀
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.35744483 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.20

Synonyms

• (2S,3S,4R)-3-hydroxy-3-[(1S,3R,4R)-4-hydroxy-9-[[(3R)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
• (2S,3S,4R)-3-((1S,3R,4R)-9-(((3R)-1,3-dihydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trien-1-ylidene)amino)-4-hydroxy-1-methoxy-3-methylnona-5,7-dien-1-yl)-3-hydroxy-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
• (2S,3S,4R)-3-[(1S,3R,4R)-9-{[(3R)-1,3-dihydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trien-1-ylidene]amino}-4-hydroxy-1-methoxy-3-methylnona-5,7-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
• (2S,3S,4R)-3-hydroxy-3-((1S,3R,4R)-4-hydroxy-9-(((3R)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl)amino)-1-methoxy-3-methylnona-5,7-dienyl)-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
• RefChem:168876
• CHEBI:226459

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	98.55%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	94.62%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.68%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.76%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.24%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.14%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.93%	83.82%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.14%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.95%	91.11%
CHEMBL5028	O14672	ADAM10	86.12%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.95%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.49%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.01%	89.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.59%	94.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.40%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.00%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.13%	96.25%
CHEMBL251	P29274	Adenosine A2a receptor	82.20%	94.40%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.86%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.16%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.14%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589473
• LOTUS: LTS0069137
• wikiData: Q105134054