[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15S)-2,7,15-triacetyloxy-5,9-dimethyl-14-(2-methylpropanoyloxy)-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate

Details

• Internal ID: ef19d6be-f4cf-45bd-81e9-226f8eb2a16b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R,15S)-2,7,15-triacetyloxy-5,9-dimethyl-14-(2-methylpropanoyloxy)-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1CC2(C(C1OC(=O)C3=CN=CC=C3)C(C45C(C=CC(C4C(C2OC(=O)C6=CN=CC=C6)(OC5OC(=O)C)C)C(=C)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CN=CC=C3)[C@H]([C@]45[C@@H](C=C[C@@H]([C@H]4[C@]([C@H]2OC(=O)C6=CN=CC=C6)(O[C@H]5OC(=O)C)C)C(=C)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C42H48N2O13/c1-21(2)29-14-15-30(53-35(48)22(3)4)42-33(29)40(9,57-39(42)52-25(7)46)38(55-37(50)28-13-11-17-44-20-28)41(56-26(8)47)18-23(5)32(31(41)34(42)51-24(6)45)54-36(49)27-12-10-16-43-19-27/h10-17,19-20,22-23,29-34,38-39H,1,18H2,2-9H3/t23-,29+,30+,31+,32-,33-,34+,38+,39+,40+,41+,42-/m0/s1
• InChI Key: SZIRICAEOWXPKD-JSBYCAPJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈N₂O₁₃
• Molecular Weight: 788.80 g/mol
• Exact Mass: 788.31563959 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: 5.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.87%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.17%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.30%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.95%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.14%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.18%	94.80%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.11%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.90%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.28%	93.10%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	90.76%	92.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.89%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.23%	89.34%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.08%	83.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.18%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.94%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.94%	97.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.77%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.14%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.60%	85.14%
CHEMBL5028	O14672	ADAM10	84.44%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.07%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.66%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.19%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.50%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.06%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163059661
• LOTUS: LTS0108509
• wikiData: Q105264146