(5,8-Diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) 1-methyl-6-oxopyridine-3-carboxylate
| Internal ID | c344a671-a523-4a1d-bf99-278306d8d762 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | (5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) 1-methyl-6-oxopyridine-3-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC(C23C1(C(C(C(C2OC(=O)C4=CN(C(=O)C=C4)C)C(O3)(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)(C)O |
| SMILES (Isomeric) | CC(=O)OC1CCC(C23C1(C(C(C(C2OC(=O)C4=CN(C(=O)C=C4)C)C(O3)(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C)(C)O |
| InChI | InChI=1S/C33H39NO11/c1-18(35)41-22-15-16-31(5,40)33-26(43-29(39)21-13-14-23(37)34(7)17-21)24(30(3,4)45-33)25(42-19(2)36)27(32(22,33)6)44-28(38)20-11-9-8-10-12-20/h8-14,17,22,24-27,40H,15-16H2,1-7H3 |
| InChI Key | PEFXNCJFEYSZKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H39NO11 |
| Molecular Weight | 625.70 g/mol |
| Exact Mass | 625.25231106 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (5,8-Diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) 1-methyl-6-oxopyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e23fc060-86a7-11ee-a989-a3d29be6c95a.jpg "2D Structure of (5,8-Diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl) 1-methyl-6-oxopyridine-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.93% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.51% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.29% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.68% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.09% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.35% | 93.04% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.52% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.48% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.83% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 84.65% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.93% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.65% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.44% | 96.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.38% | 90.24% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.35% | 83.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.54% | 91.43% |
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.
| Reissantia buchananii |
| PubChem | 73090926 |
| LOTUS | LTS0216459 |
| wikiData | Q105207088 |