(2,4,7,8,16-Pentaacetyloxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl) pyridine-3-carboxylate
| Internal ID | c98f19c1-44c6-48be-acbf-845b4f16d20b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (2,4,7,8,16-pentaacetyloxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl) pyridine-3-carboxylate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C)C(C34C(CC5C(C3C(C2OC(=O)C)(OC4OC(=O)C)C)C5(C)C)OC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC2(C(C1OC(=O)C)C(C34C(CC5C(C3C(C2OC(=O)C)(OC4OC(=O)C)C)C5(C)C)OC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C36H45NO13/c1-16-14-35(49-21(6)42)26(27(16)44-17(2)38)29(45-18(3)39)36-24(48-30(43)22-11-10-12-37-15-22)13-23-25(33(23,7)8)28(36)34(9,31(35)46-19(4)40)50-32(36)47-20(5)41/h10-12,15-16,23-29,31-32H,13-14H2,1-9H3 |
| InChI Key | HELDDHKCYSRHNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H45NO13 |
| Molecular Weight | 699.70 g/mol |
| Exact Mass | 699.28909049 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (2,4,7,8,16-Pentaacetyloxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl) pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a7b59080-8603-11ee-81c5-e3ce86a567a8.jpg "2D Structure of (2,4,7,8,16-Pentaacetyloxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.69% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.41% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.46% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.31% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.47% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.95% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.90% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.12% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.92% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.42% | 96.77% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.04% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.00% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.33% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.21% | 89.34% |
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 polycaulis |
| PubChem | 162886448 |
| LOTUS | LTS0075436 |
| wikiData | Q104667709 |