[(1R,3S,13R,18S,19R,20S,21S,22R,23S,24S,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-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: 40a037cd-acf4-4e53-8211-3c5366ac7a28
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1R,3S,13R,18S,19R,20S,21S,22R,23S,24S,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-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(C34C(C(C(C(C3(C(C2OC(=O)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C)C(O4)(COC(=O)C6=C1N=CC=C6)C)OC(=O)C)C
• SMILES (Isomeric): CC[C@@H]1CCC(=O)O[C@H]2[C@@H]([C@]34[C@H]([C@H]([C@@H]([C@@H]([C@]3([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C)[C@](O4)(COC(=O)C6=C1N=CC=C6)C)OC(=O)C)C
• InChI: InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(58-26(6)49)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(59-27(7)50)43(44,21-54-23(3)46)39(36(34)57-25(5)48)61-40(52)29-14-11-10-12-15-29/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28+,32-,34-,35-,36+,37-,38-,39+,42+,43-,44-/m0/s1
• InChI Key: PWFIPRRXNKFZDH-AOGVGUSTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₁NO₁₇
• Molecular Weight: 865.90 g/mol
• Exact Mass: 865.31569916 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 3.50

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	98.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.06%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.41%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.71%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	96.71%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	94.75%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.07%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.52%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.11%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL5028	O14672	ADAM10	85.26%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.30%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.27%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.40%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.13%	81.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.70%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.64%	94.00%
CHEMBL202	P00374	Dihydrofolate reductase	82.40%	89.92%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.03%	94.62%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.83%	96.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.17%	91.43%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.22%	95.71%

Plants that contains it

• Pleurostylia opposita

Cross-Links

• PubChem: 162972178
• LOTUS: LTS0166491
• wikiData: Q105215803