[4,5,12-Triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate

Details

• Internal ID: 435ada0e-50e7-482c-a052-007ef0cddbd5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [4,5,12-triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
• SMILES (Canonical): CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H42O16/c1-17(2)29(39)45-16-34-26(47-19(4)37)23(46-18(3)36)13-33(8,42)35(34)27(48-20(5)38)24(32(6,7)51-35)25(49-30(40)21-9-11-43-14-21)28(34)50-31(41)22-10-12-44-15-22/h9-12,14-15,17,23-28,42H,13,16H2,1-8H3
• InChI Key: WSXXLLLVOJEZCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₁₆
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.24728525 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.09%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	95.46%	97.79%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.95%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.57%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.25%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.22%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.87%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.01%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.83%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.75%	97.28%
CHEMBL1951	P21397	Monoamine oxidase A	82.38%	91.49%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.96%	95.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.42%	93.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.29%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.21%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.10%	96.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.85%	92.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.75%	91.24%

Plants that contains it

• Celastrus angulata

Cross-Links

• PubChem: 132989482
• LOTUS: LTS0132989
• wikiData: Q105312202