[(1S,3S,15R,18S,19R,20R,21R,22S,23R,24R,25R,26R)-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] furan-3-carboxylate

Details

• Internal ID: ceabee73-d94f-4ef0-b39f-32e8ed90ea61
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3S,15R,18S,19R,20R,21R,22S,23R,24R,25R,26R)-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] furan-3-carboxylate
• SMILES (Canonical): CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=COC=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=COC=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/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-34(48)24-12-15-53-16-24)61-36(50)37(6,51)13-11-26-25(10-9-14-42-26)35(49)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37-,38-,39-,40-,41+/m1/s1
• InChI Key: JOKOHWLSQAZHFX-ZFVLCKRYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₇NO₂₀
• Molecular Weight: 873.80 g/mol
• Exact Mass: 873.26914289 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 0.30

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	98.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.42%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.45%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.65%	82.69%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.05%	90.17%
CHEMBL2039	P27338	Monoamine oxidase B	94.63%	92.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.40%	97.25%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.63%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.33%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.48%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.96%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.77%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.65%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.56%	93.10%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.38%	94.42%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.70%	91.07%
CHEMBL5028	O14672	ADAM10	83.60%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.60%	98.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.45%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.95%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	82.47%	97.79%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.31%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.69%	96.77%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.48%	96.67%
CHEMBL4208	P20618	Proteasome component C5	80.55%	90.00%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 162906506
• LOTUS: LTS0067407
• wikiData: Q105132391