[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-4-butanoyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-8-oxo-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate

Details

• Internal ID: 659b1a58-0903-4701-97b7-8db033421c47
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-4-butanoyloxy-7-hydroxy-5,9,12,12-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-8-oxo-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate
• SMILES (Canonical): CCCC(=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)CC)O)C
• SMILES (Isomeric): CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)[C@H](C)CC)O)C
• InChI: InChI=1S/C39H53NO12/c1-10-13-27(43)50-30-21(4)17-39(47)29(30)32(51-33(44)20(3)11-2)38(19-48-34(45)24-14-12-15-40-18-24)26(49-22(5)41)16-25-28(36(25,7)8)31(38)37(9,35(39)46)52-23(6)42/h12,14-15,18,20-21,25-26,28-32,47H,10-11,13,16-17,19H2,1-9H3/t20-,21+,25+,26-,28+,29-,30+,31+,32-,37+,38-,39-/m1/s1
• InChI Key: IBCVSUKTXKBAIO-KABAUQANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₃NO₁₂
• Molecular Weight: 727.80 g/mol
• Exact Mass: 727.35677613 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 4.90

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
CHEMBL2996	Q05655	Protein kinase C delta	99.65%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.99%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.59%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.74%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.85%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.22%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.38%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	92.97%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.86%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.74%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.42%	97.09%
CHEMBL202	P00374	Dihydrofolate reductase	88.81%	89.92%
CHEMBL2535	P11166	Glucose transporter	87.96%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.29%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.54%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.49%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.51%	91.07%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.08%	92.88%
CHEMBL5028	O14672	ADAM10	81.39%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.22%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.11%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.08%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.91%	94.00%

Plants that contains it

• Euphorbia macroclada

Cross-Links

• PubChem: 163046231
• LOTUS: LTS0218387
• wikiData: Q105036431