[(1S,3R,16S,18S,19R,20R,21R,22S,23R,24R,25R,26R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,16,26-trimethyl-6,15-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: f4338511-251b-4bc4-b1c4-8ce4694fa275
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3R,16S,18S,19R,20R,21R,22S,23R,24R,25R,26R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,16,26-trimethyl-6,15-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): CC1C(=O)CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(O1)C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1C(=O)CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@H](O1)[C@@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C43H49NO18/c1-21-30(50)17-16-29-28(15-12-18-44-29)39(52)55-19-40(7)31-32(57-23(3)46)36(59-25(5)48)42(20-54-22(2)45)37(60-26(6)49)33(61-38(51)27-13-10-9-11-14-27)35(56-21)41(8,53)43(42,62-40)34(31)58-24(4)47/h9-15,18,21,31-37,53H,16-17,19-20H2,1-8H3/t21-,31+,32+,33-,34+,35-,36+,37-,40-,41+,42+,43-/m0/s1
• InChI Key: KQULAUAVGSARMD-UISILYAZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₉NO₁₈
• Molecular Weight: 867.80 g/mol
• Exact Mass: 867.29496371 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 1.40

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	98.48%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.96%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.44%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	95.84%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.39%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.68%	82.69%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.54%	83.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.43%	81.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.61%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.19%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.17%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.29%	96.00%
CHEMBL5028	O14672	ADAM10	86.59%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.42%	93.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.71%	94.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.70%	93.10%
CHEMBL4208	P20618	Proteasome component C5	83.61%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.98%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.59%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.34%	91.07%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 163001773
• LOTUS: LTS0078817
• wikiData: Q105144823