[12-Acetyloxy-4,7-dibenzoyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
| Internal ID | 10df9f1f-8045-4968-9a01-33ee1fa19141 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [12-acetyloxy-4,7-dibenzoyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C3(C(CC(C(C3(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CN=CC=C5)OC(=O)C6=CC=CC=C6)C)OC2(C)C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C3(C(CC(C(C3(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CN=CC=C5)OC(=O)C6=CC=CC=C6)C)OC2(C)C)OC(=O)C |
| InChI | InChI=1S/C42H47NO11/c1-8-24(2)36(45)51-32-31-34(49-26(4)44)42(54-40(31,5)6)25(3)22-30(50-37(46)27-16-11-9-12-17-27)33(52-39(48)29-20-15-21-43-23-29)41(42,7)35(32)53-38(47)28-18-13-10-14-19-28/h9-21,23-25,30-35H,8,22H2,1-7H3 |
| InChI Key | DZCMZVBXQQILBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H47NO11 |
| Molecular Weight | 741.80 g/mol |
| Exact Mass | 741.31491132 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of [12-Acetyloxy-4,7-dibenzoyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d8e36150-85bb-11ee-8056-0be8e92118b8.jpg "2D Structure of [12-Acetyloxy-4,7-dibenzoyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.18% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.53% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.09% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.71% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.30% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.19% | 89.92% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.55% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.12% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 85.60% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.96% | 83.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.84% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.81% | 97.25% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.59% | 93.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.58% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.49% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
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.
| Tripterygium wilfordii |
| PubChem | 14828958 |
| LOTUS | LTS0051308 |
| wikiData | Q104991732 |