[(1S,2S,3S,4R,5R,6R,7S,9R,12R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
| Internal ID | 4f988163-2a20-4378-9aaa-3a8757842b6b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC(=O)OCC12C(CC3C(C1(C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC3(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5 |
| SMILES (Isomeric) | CC(=O)OC[C@]12[C@H](C[C@@H]3[C@H]([C@@]1([C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC3(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5 |
| InChI | InChI=1S/C36H41NO14/c1-19(38)45-18-35-26(49-32(43)24-14-11-15-37-17-24)16-25-28(50-31(42)23-12-9-8-10-13-23)36(35,51-33(25,5)6)34(7,44)29(47-21(3)40)27(46-20(2)39)30(35)48-22(4)41/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26+,27+,28-,29+,30+,34+,35-,36+/m1/s1 |
| InChI Key | GJXXCVIGSNVXCD-UPVDRXAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H41NO14 |
| Molecular Weight | 711.70 g/mol |
| Exact Mass | 711.25270498 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/db742720-8651-11ee-be76-b144a822d0a3.jpg "2D Structure of [(1S,2S,3S,4R,5R,6R,7S,9R,12R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-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 | 98.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.38% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.24% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.91% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.23% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.73% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.82% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.37% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.60% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.79% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.54% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.73% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.64% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.51% | 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.
| Gymnosporia serrata |
| PubChem | 163070124 |
| LOTUS | LTS0166248 |
| wikiData | Q105009612 |