[22,23,25-Triacetyloxy-21-(acetyloxymethyl)-19-hydroxy-3,15,26-trimethyl-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: 111c1564-8e6e-4302-a040-e18e1e7eab0a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [22,23,25-triacetyloxy-21-(acetyloxymethyl)-19-hydroxy-3,15,26-trimethyl-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): CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)C)OC1=O)O)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)C)OC1=O)O)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C41H47NO16/c1-20-15-16-28-27(14-11-17-42-28)38(50)52-18-39(7)29-32(53-23(4)44)35(55-25(6)46)40(19-51-22(3)43)34(57-37(49)26-12-9-8-10-13-26)30(47)31(56-36(20)48)21(2)41(40,58-39)33(29)54-24(5)45/h8-14,17,20-21,29-35,47H,15-16,18-19H2,1-7H3
• InChI Key: WPPWNTIQMVESCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₇NO₁₆
• Molecular Weight: 809.80 g/mol
• Exact Mass: 809.28948441 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 2.80

Synonyms

• NSC638945
• [triacetoxy-(acetoxymethyl)-hydroxy-trimethyl-dioxo-[?]yl] benzoate
• 22,23,25-Tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0~1,21~.0~3,24~.0~7,12~]hexacosa-7,9,11-trien-20-yl benzoate

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
CHEMBL1951	P21397	Monoamine oxidase A	99.47%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.52%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.86%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.88%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.95%	81.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.52%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	93.24%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.16%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.92%	83.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.69%	87.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.03%	94.62%
CHEMBL2535	P11166	Glucose transporter	85.85%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.68%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.64%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.38%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.34%	94.00%
CHEMBL5028	O14672	ADAM10	83.92%	97.50%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	83.81%	91.43%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.30%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.22%	93.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.68%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.67%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.63%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.07%	93.10%

Plants that contains it

• Euonymus japonicus

Cross-Links

• PubChem: 494953
• LOTUS: LTS0080881
• wikiData: Q105310126