[(1R,4R,5R,7S,9R,10R,12R)-5-acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate
| Internal ID | 73f78f98-a582-4e81-9e19-8c658a73b36e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(1R,4R,5R,7S,9R,10R,12R)-5-acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2(CCC34CC(CC3(C2C1=O)C)(OC4=O)C5=CC=CO5)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@@]34C[C@@](C[C@@]3([C@H]2C1=O)C)(OC4=O)C5=CC=CO5)C)OC(=O)C |
| InChI | InChI=1S/C24H28O8/c1-13(25)30-15-10-17(31-14(2)26)21(3)7-8-23-12-24(32-20(23)28,16-6-5-9-29-16)11-22(23,4)19(21)18(15)27/h5-6,9,15,17,19H,7-8,10-12H2,1-4H3/t15-,17+,19-,21-,22+,23-,24+/m0/s1 |
| InChI Key | IQXUYSXCJCVVPA-NNUVFJQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O8 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1R,4R,5R,7S,9R,10R,12R)-5-acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/645b2aa0-862a-11ee-8f30-7d528a6c5ab5.jpg "2D Structure of [(1R,4R,5R,7S,9R,10R,12R)-5-acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.83% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.29% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.73% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.55% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.78% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
| PubChem | 163032457 |
| LOTUS | LTS0216247 |
| wikiData | Q105118689 |