(2,7-Diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl) pyridine-3-carboxylate
| Internal ID | 2b25aef2-5736-4551-aaf5-459eea1bfb62 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (2,7-diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl) pyridine-3-carboxylate |
| SMILES (Canonical) | CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4OC(=O)C5=CC=CC=C5)C(=C)C)(C2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CCC(=O)OC1C(CC2(C1C(C34COC(C3C(C=CC4OC(=O)C5=CC=CC=C5)C(=C)C)(C2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-36(46)27-15-12-18-41-20-27)33(39)28(22(2)3)16-17-29(39)49-35(45)26-13-10-9-11-14-26/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3 |
| InChI Key | VVOHQWVWQIGHHS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H45NO11 |
| Molecular Weight | 715.80 g/mol |
| Exact Mass | 715.29926125 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (2,7-Diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl) pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ee6be820-8641-11ee-868d-f53c54c2c837.jpg "2D Structure of (2,7-Diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-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 | 98.90% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.66% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.45% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.35% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.89% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.45% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.18% | 81.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.80% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.50% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.43% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.98% | 94.80% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.89% | 97.50% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.61% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.81% | 95.17% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 80.08% | 93.85% |
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 subsp. seguieriana |
| PubChem | 76534660 |
| LOTUS | LTS0085512 |
| wikiData | Q105297762 |