[(1S,3R,4R,5S,7S,8R,10R,11R,12R,13S,16S,17S)-11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate

Details

• Internal ID: 9ec22427-3b8c-4a9e-826a-c9b6fc9892eb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1S,3R,4R,5S,7S,8R,10R,11R,12R,13S,16S,17S)-11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate
• SMILES (Canonical): CCC(C)C(=O)OC1C2C(C(C(C1OC(=O)C3=CN=CC=C3)(C)C)CC(=O)OC)(C(=O)C4(C(C5(C(OC(=O)C(C5(C46CO6)O2)OC(=O)C)C7=COC=C7)C)OC(=O)C)O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]([C@H](C([C@@H]1OC(=O)C3=CN=CC=C3)(C)C)CC(=O)OC)(C(=O)[C@]4([C@@H]([C@]5([C@@H](OC(=O)[C@H]([C@@]5([C@]46CO6)O2)OC(=O)C)C7=COC=C7)C)OC(=O)C)O)C
• InChI: InChI=1S/C42H49NO17/c1-10-20(2)32(47)57-27-29(59-33(48)23-12-11-14-43-17-23)37(5,6)25(16-26(46)52-9)38(7)30(27)60-42-31(55-21(3)44)34(49)58-28(24-13-15-53-18-24)39(42,8)36(56-22(4)45)41(51,35(38)50)40(42)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3/t20-,25+,27+,28+,29-,30+,31-,36-,38-,39-,40+,41-,42-/m1/s1
• InChI Key: ZMVBPXKNBMDURO-SBMXPVSRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₉NO₁₇
• Molecular Weight: 839.80 g/mol
• Exact Mass: 839.30004909 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 2.20

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	99.50%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.80%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.60%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	96.47%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.65%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.18%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.50%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.56%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.17%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.78%	91.07%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.84%	92.88%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.71%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.66%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.50%	92.62%
CHEMBL2535	P11166	Glucose transporter	85.77%	98.75%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	84.55%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.51%	95.71%
CHEMBL202	P00374	Dihydrofolate reductase	84.01%	89.92%
CHEMBL5028	O14672	ADAM10	83.58%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.98%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.57%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.51%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.01%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.12%	89.44%

Plants that contains it

• Ekebergia capensis

Cross-Links

• PubChem: 163191465
• LOTUS: LTS0122922
• wikiData: Q105379738