[19,22,23,25-Tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate

Details

• Internal ID: f988ffea-453e-4c9e-99eb-9cab64b9a606
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
• SMILES (Canonical): CCC1CCC(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C
• SMILES (Isomeric): CCC1CCC(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C
• InChI: InChI=1S/C44H51NO18/c1-9-27-17-18-30(51)61-36-34(58-24(4)48)38(62-39(52)28-14-11-10-12-15-28)43(21-55-22(2)46)37(60-26(6)50)33(57-23(3)47)31-35(59-25(5)49)44(43,42(36,8)54)63-41(31,7)20-56-40(53)29-16-13-19-45-32(27)29/h10-16,19,27,31,33-38,54H,9,17-18,20-21H2,1-8H3
• InChI Key: JXYRJECRZDRDLF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₁NO₁₈
• Molecular Weight: 881.90 g/mol
• Exact Mass: 881.31061378 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 2.30

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	98.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.18%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	97.96%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.51%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.65%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.21%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.89%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL5028	O14672	ADAM10	88.20%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.95%	94.62%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.71%	81.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.84%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.58%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.46%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.05%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.37%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.16%	83.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.54%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.28%	94.00%
CHEMBL202	P00374	Dihydrofolate reductase	81.39%	89.92%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.68%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.40%	100.00%

Plants that contains it

• Pleurostylia opposita

Cross-Links

• PubChem: 162850892
• LOTUS: LTS0235481
• wikiData: Q105136867