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

Details

• Internal ID: 4ab41bf0-723f-4d59-b729-9ff10b305371
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[4-[(2S,11R)-11-hydroxy-9-[(2S)-2-methylbutanoyl]-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-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)O)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)O)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/C38H61N3O14/c1-6-20(3)35(49)41-16-8-14-40-28(43)17-26(39-15-13-24(42)18-41)23-9-11-25(12-10-23)53-38-34(32(47)29(44)22(5)52-38)55-37-33(48)31(46)30(45)27(54-37)19-51-36(50)21(4)7-2/h9-12,20-22,24,26-27,29-34,37-39,42,44-48H,6-8,13-19H2,1-5H3,(H,40,43)/t20-,21-,22-,24+,26-,27+,29-,30+,31-,32+,33+,34+,37-,38-/m0/s1
• InChI Key: LAKJMQZPQITUGL-CDIKTVDDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₁N₃O₁₄
• Molecular Weight: 783.90 g/mol
• Exact Mass: 783.41535363 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: -0.50

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	99.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.37%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	97.67%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.18%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.88%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.34%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	93.21%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.27%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.95%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.88%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.86%	94.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.23%	96.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.80%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.22%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.27%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.22%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.72%	94.80%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.90%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.93%	92.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.91%	96.25%
CHEMBL202	P00374	Dihydrofolate reductase	82.86%	89.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.85%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.41%	95.83%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.82%	98.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.55%	94.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.35%	95.58%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.64%	92.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	80.24%	98.59%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.24%	86.00%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 44179262
• LOTUS: LTS0122920
• wikiData: Q105148704