[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-[(2R)-2-methylbutanoyl]oxy-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate

Details

• Internal ID: 3f2471a6-d4ef-4e96-b371-6e3a898812c4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-[(2R)-2-methylbutanoyl]oxy-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate
• SMILES (Canonical): CCC(C)C(=O)OC1C2CC(C2C3C4(C(C5(CC(C(C5C(C3(C1=O)CO4)OC(=O)C)OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C)(C)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2C[C@]([C@@H]2[C@H]3[C@@]4([C@@H]([C@]5(C[C@@H]([C@@H]([C@@H]5[C@H]([C@@]3(C1=O)CO4)OC(=O)C)OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C)(C)OC(=O)C
• InChI: InChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3/t18-,19+,25-,26+,27-,28+,29-,30+,32-,35+,36+,37-,38+,39-/m1/s1
• InChI Key: IKSFPUKDOHSFJX-BSICWMPISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₉NO₁₄
• Molecular Weight: 755.80 g/mol
• Exact Mass: 755.31530524 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 3.10

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
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	98.85%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	97.89%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.64%	86.33%
CHEMBL202	P00374	Dihydrofolate reductase	93.96%	89.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.58%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.36%	94.80%
CHEMBL221	P23219	Cyclooxygenase-1	92.08%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.59%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.18%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.61%	96.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.11%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.05%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.15%	81.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.92%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.94%	91.49%

Plants that contains it

• Euphorbia teheranica

Cross-Links

• PubChem: 163096691
• LOTUS: LTS0114646
• wikiData: Q105114896