[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate

Details

• Internal ID: 5866f7e8-a55a-4379-ac47-bba5ae58b63b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=CC=CO6)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=CC=CO6)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-37(50)27-11-10-14-52-27)33(58-23(6)46)29(55-20(3)43)28-31(57-22(5)45)41(40,39(32,9)51)61-38(28,8)16-53-36(49)26-15-42-13-12-25(18)26/h10-15,18-19,28-34,51H,16-17H2,1-9H3/t18?,19?,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
• InChI Key: KQXBVFVORGQCER-PWIKAHHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₇NO₁₉
• Molecular Weight: 857.80 g/mol
• Exact Mass: 857.27422827 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 1.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.82%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	97.77%	97.79%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.89%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.50%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	93.11%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.36%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.11%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.11%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.38%	91.49%
CHEMBL255	P29275	Adenosine A2b receptor	89.69%	98.59%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.51%	96.77%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.95%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.72%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.56%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.46%	96.00%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	83.94%	95.72%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.40%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.74%	94.42%
CHEMBL5028	O14672	ADAM10	81.47%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.75%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.19%	96.90%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 44583770
• LOTUS: LTS0084109
• wikiData: Q105144856