[9,15-Diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate

Details

• Internal ID: b240621f-3aa1-4329-a0fe-5ab5d80605a8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [9,15-diacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-(2-methylpropanoyloxy)-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate
• SMILES (Canonical): CCC(=O)OC1C(CC2(C1C(C3(C(CC4C(C3C(C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)C(C)C)O)C
• SMILES (Isomeric): CCC(=O)OC1C(CC2(C1C(C3(C(CC4C(C3C(C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)C(C)C)O)C
• InChI: InChI=1S/C37H49NO12/c1-10-25(41)48-28-19(4)15-37(45)27(28)30(49-31(42)18(2)3)36(17-46-32(43)22-12-11-13-38-16-22)24(47-20(5)39)14-23-26(34(23,7)8)29(36)35(9,33(37)44)50-21(6)40/h11-13,16,18-19,23-24,26-30,45H,10,14-15,17H2,1-9H3
• InChI Key: KRURFYCUEYWTFI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₉NO₁₂
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.32547600 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 4.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.01%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	99.00%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.64%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.76%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.97%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.27%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.27%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.61%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.83%	98.75%
CHEMBL2535	P11166	Glucose transporter	87.38%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.11%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.09%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.94%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.97%	82.69%
CHEMBL5028	O14672	ADAM10	82.89%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.17%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.93%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.70%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.31%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.84%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.81%	100.00%

Plants that contains it

• Euphorbia pithyusa

Cross-Links

• PubChem: 85270709
• LOTUS: LTS0123210
• wikiData: Q105145249