[(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-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-19-yl] benzoate

Details

• Internal ID: ef49ff99-c46a-4b0a-9bfa-cdccc6139d87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-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-19-yl] benzoate
• SMILES (Canonical): CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)[C@@](CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39+,40+,41+,42-,43+/m1/s1
• InChI Key: XQDBHSNYTFRCNJ-PLVBNVFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₉NO₁₉
• Molecular Weight: 883.80 g/mol
• Exact Mass: 883.28987833 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.78%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.72%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.16%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.71%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.92%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.01%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.35%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	94.27%	81.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.82%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.21%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.14%	94.62%
CHEMBL5028	O14672	ADAM10	87.16%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.45%	91.11%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.17%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.35%	93.00%
CHEMBL2535	P11166	Glucose transporter	85.28%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.77%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.30%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.16%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.24%	95.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.20%	96.67%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.65%	94.42%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.81%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.32%	92.62%

Plants that contains it

• Euonymus alatus
• Plenckia populnea
• Tripterygium wilfordii

Cross-Links

• PubChem: 14313857
• LOTUS: LTS0215230
• wikiData: Q105339629