[(1R,3S,13R,14R,17R,18S,19R,20R,21R,22R,24R,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 acetate

Details

• Internal ID: 644eeee7-50e3-40d8-bd47-7584ab622706
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1R,3S,13R,14R,17R,18S,19R,20R,21R,22R,24R,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-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 acetate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]([C@@H]([C@]3([C@H]([C@@H](C4[C@H]([C@]3([C@]2(C)O)O[C@@]4(COC(=O)C5=C1C=CN=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)24-27(43)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24?,25-,26-,27-,28-,29+,30+,33-,34-,35-,36-/m1/s1
• InChI Key: INDHYPIBEYIOOF-QCCOIOLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₅NO₁₇
• Molecular Weight: 763.70 g/mol
• Exact Mass: 763.26874897 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: -0.10

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	98.34%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.32%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.50%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	95.17%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.31%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.27%	91.24%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.68%	81.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.17%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.15%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.01%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.80%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.13%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.51%	91.49%
CHEMBL5028	O14672	ADAM10	84.08%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.87%	94.80%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.19%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.06%	96.77%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.57%	96.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.53%	98.59%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.44%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	81.09%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.08%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.53%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.32%	100.00%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 163190442
• LOTUS: LTS0196036
• wikiData: Q105116111