[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-[(2S)-2-methylbutanoyl]-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-methylbutanoate

Details

• Internal ID: b2bf7913-7d2d-4c1e-97f2-e2ee9caa0816
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-9-[(2S)-2-methylbutanoyl]-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)COC(=O)C(C)CC)O)O)O
• SMILES (Isomeric): CC[C@H](C)C(=O)N1CCCNC(=O)C[C@H](NCC[C@@H](C1)OC(=O)C)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)[C@@H](C)CC)O)O)O
• InChI: InChI=1S/C40H63N3O15/c1-7-21(3)37(51)43-17-9-15-42-30(45)18-28(41-16-14-27(19-43)55-24(6)44)25-10-12-26(13-11-25)56-40-36(34(49)31(46)23(5)54-40)58-39-35(50)33(48)32(47)29(57-39)20-53-38(52)22(4)8-2/h10-13,21-23,27-29,31-36,39-41,46-50H,7-9,14-20H2,1-6H3,(H,42,45)/t21-,22-,23-,27-,28-,29+,31-,32+,33-,34+,35+,36+,39-,40-/m0/s1
• InChI Key: LXGWJPNZPSTWBA-PFGXQANMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₃N₃O₁₅
• Molecular Weight: 825.90 g/mol
• Exact Mass: 825.42591831 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 0.10

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
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.51%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.08%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.73%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.72%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	94.00%	95.93%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.15%	94.80%
CHEMBL1951	P21397	Monoamine oxidase A	91.08%	91.49%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.56%	96.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.33%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.46%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.43%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.10%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.03%	93.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.38%	95.58%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.27%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.51%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.67%	98.59%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.51%	97.36%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.46%	98.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.96%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.60%	94.33%
CHEMBL202	P00374	Dihydrofolate reductase	81.53%	89.92%
CHEMBL5028	O14672	ADAM10	81.43%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.31%	93.04%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.94%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	80.43%	92.50%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 163085552
• LOTUS: LTS0203972
• wikiData: Q105158833