[6-[2-[4-[11-Acetyloxy-9-(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 hexanoate

Details

• Internal ID: e0aa4f97-201e-4a14-967a-feb05a7c8737
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [6-[2-[4-[11-acetyloxy-9-(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 hexanoate
• SMILES (Canonical): CCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)NCCCN(CC(CCN4)OC(=O)C)C(=O)C(C)CC)C)O)O)O)O)O
• SMILES (Isomeric): CCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)NCCCN(CC(CCN4)OC(=O)C)C(=O)C(C)CC)C)O)O)O)O)O
• InChI: InChI=1S/C41H65N3O15/c1-6-8-9-11-32(47)54-22-30-34(49)35(50)37(52)40(58-30)59-38-36(51)33(48)24(4)55-41(38)57-27-14-12-26(13-15-27)29-20-31(46)43-17-10-19-44(39(53)23(3)7-2)21-28(16-18-42-29)56-25(5)45/h12-15,23-24,28-30,33-38,40-42,48-52H,6-11,16-22H2,1-5H3,(H,43,46)
• InChI Key: ULEFRTDHQOKFJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₅N₃O₁₅
• Molecular Weight: 840.00 g/mol
• Exact Mass: 839.44156838 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 0.60

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
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.71%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.50%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.87%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.40%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.97%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.46%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.67%	94.80%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.18%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.17%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	92.09%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.20%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.24%	99.23%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.13%	96.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.30%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.01%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.74%	96.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.30%	98.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.44%	92.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.73%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.29%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.05%	97.36%
CHEMBL255	P29275	Adenosine A2b receptor	82.77%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.45%	90.71%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.39%	95.58%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.97%	93.00%
CHEMBL5028	O14672	ADAM10	81.19%	97.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.16%	83.57%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.57%	85.94%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 75079966
• LOTUS: LTS0083893
• wikiData: Q105275061