[4,7,12-Triacetyloxy-5,9,12-trimethyl-15-(2-methylpropanoyloxy)-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-2-yl] pyridine-3-carboxylate
| Internal ID | 3f7d89cb-f8c3-4972-925b-6727ff5a3ffc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [4,7,12-triacetyloxy-5,9,12-trimethyl-15-(2-methylpropanoyloxy)-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-2-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H48N2O14/c1-20(2)35(49)54-31-27-16-39(7,57-23(5)46)28(27)32-40(8)38(56-37(51)26-12-10-14-44-18-26)42(58-24(6)47)15-21(3)30(53-22(4)45)29(42)34(41(32,19-52-40)33(31)48)55-36(50)25-11-9-13-43-17-25/h9-14,17-18,20-21,27-32,34,38H,15-16,19H2,1-8H3 |
| InChI Key | SFRUFYGQPTWCSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H48N2O14 |
| Molecular Weight | 804.80 g/mol |
| Exact Mass | 804.31055421 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [4,7,12-Triacetyloxy-5,9,12-trimethyl-15-(2-methylpropanoyloxy)-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-2-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ca9e97a0-85d7-11ee-a28c-49f990902e47.jpg "2D Structure of [4,7,12-Triacetyloxy-5,9,12-trimethyl-15-(2-methylpropanoyloxy)-16-oxo-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-2-yl] pyridine-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.49% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.38% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.29% | 97.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.11% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.76% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.21% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.07% | 96.77% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.12% | 81.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.95% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.94% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.11% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.37% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.05% | 85.30% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.40% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.22% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.95% | 83.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.04% | 89.92% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.54% | 92.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.22% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.67% | 91.24% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.56% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.24% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 73109270 |
| LOTUS | LTS0221145 |
| wikiData | Q105251989 |