[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 benzoate

Details

• Internal ID: e2db79e4-0876-4eff-89cc-10d85e533ae4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• 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 benzoate
• 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)C5=CC=CC=C5)O)O)O
• SMILES (Isomeric): 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)C5=CC=CC=C5)O)O)O
• InChI: InChI=1S/C42H59N3O15/c1-5-23(2)39(53)45-19-9-17-44-32(47)20-30(43-18-16-29(21-45)57-25(4)46)26-12-14-28(15-13-26)58-42-38(36(51)33(48)24(3)56-42)60-41-37(52)35(50)34(49)31(59-41)22-55-40(54)27-10-7-6-8-11-27/h6-8,10-15,23-24,29-31,33-38,41-43,48-52H,5,9,16-22H2,1-4H3,(H,44,47)
• InChI Key: JHASEUWJNLLPAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₉N₃O₁₅
• Molecular Weight: 845.90 g/mol
• Exact Mass: 845.39461818 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 0.30

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	99.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.12%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.26%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.58%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.66%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.33%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	93.53%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.94%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.77%	89.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.04%	96.31%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.13%	83.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.07%	97.25%
CHEMBL4208	P20618	Proteasome component C5	88.95%	90.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.62%	95.58%
CHEMBL5028	O14672	ADAM10	87.53%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.94%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.35%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.04%	93.04%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.71%	91.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.60%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.53%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.56%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.13%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.85%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	80.28%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.11%	93.00%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 74941512
• LOTUS: LTS0208338
• wikiData: Q105127829