[2,7,12-Triacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] pyridine-3-carboxylate
| Internal ID | 81404b14-9493-4e7a-8e7a-7adca23c5328 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [2,7,12-triacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CCC(=O)OC1C(CC2(C1C(C34COC(C3C5C(CC5(C)OC(=O)C)C(C4=O)OC(=O)C6=CN=CC=C6)(C2OC(=O)C7=CN=CC=C7)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CCC(=O)OC1C(CC2(C1C(C34COC(C3C5C(CC5(C)OC(=O)C)C(C4=O)OC(=O)C6=CN=CC=C6)(C2OC(=O)C7=CN=CC=C7)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C41H46N2O14/c1-8-27(47)53-30-20(2)15-41(57-23(5)46)29(30)34(52-21(3)44)40-19-51-39(7,37(41)55-36(50)25-12-10-14-43-18-25)32(40)28-26(16-38(28,6)56-22(4)45)31(33(40)48)54-35(49)24-11-9-13-42-17-24/h9-14,17-18,20,26,28-32,34,37H,8,15-16,19H2,1-7H3 |
| InChI Key | NTWZUXZIGQWFLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H46N2O14 |
| Molecular Weight | 790.80 g/mol |
| Exact Mass | 790.29490415 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [2,7,12-Triacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6c7c15a0-8619-11ee-96e1-9bd9f6a257ef.jpg "2D Structure of [2,7,12-Triacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-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 | 98.63% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.89% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.63% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.63% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.27% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.78% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.01% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.74% | 93.10% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.18% | 94.80% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.99% | 89.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.52% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.01% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.90% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.67% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.47% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.35% | 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.
| Euphorbia seguieriana |
| PubChem | 163069464 |
| LOTUS | LTS0200937 |
| wikiData | Q105185715 |