[(1S,2R,5R,6R,7S,8S,9S)-8-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-5-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
| Internal ID | 0b6216e6-b513-4620-867f-fbdbb720ba52 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,5R,6R,7S,8S,9S)-8-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-5-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| SMILES (Canonical) | CCC(=O)OC1CCC(C23C1(C(C(C(C2)C(O3)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)C |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1CC[C@H]([C@]23[C@]1([C@@H]([C@H]([C@H](C2)C(O3)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)C |
| InChI | InChI=1S/C33H39NO9/c1-6-26(36)41-25-15-14-20(2)33-17-24(31(4,5)43-33)27(40-21(3)35)28(42-30(38)22-11-8-7-9-12-22)32(25,33)19-39-29(37)23-13-10-16-34-18-23/h7-13,16,18,20,24-25,27-28H,6,14-15,17,19H2,1-5H3/t20-,24+,25-,27+,28-,32-,33+/m1/s1 |
| InChI Key | UAIUAKGQBJPIEX-OBQSGQQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H39NO9 |
| Molecular Weight | 593.70 g/mol |
| Exact Mass | 593.26248182 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5R,6R,7S,8S,9S)-8-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-5-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2c8919d0-83b4-11ee-85b9-d7fa733fa3aa.jpg "2D Structure of [(1S,2R,5R,6R,7S,8S,9S)-8-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-5-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl 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 | 98.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.03% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.78% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.89% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.96% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.35% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.32% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.72% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.84% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
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.
| Celastrus angulata |
| PubChem | 162921935 |
| LOTUS | LTS0024001 |
| wikiData | Q105268830 |