[9-(Acetyloxymethyl)-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-5-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-yl]methyl acetate
| Internal ID | 442edb08-49d3-46e6-81af-b0811dfd84b8 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [9-(acetyloxymethyl)-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-5-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(COC2C1(C3C(CC4CC3(C(=O)C2)C(=O)C4=C)O)COC(=O)C)(C)C |
| SMILES (Isomeric) | CC(=O)OCC1C(COC2C1(C3C(CC4CC3(C(=O)C2)C(=O)C4=C)O)COC(=O)C)(C)C |
| InChI | InChI=1S/C24H32O8/c1-12-15-6-16(27)20-23(8-15,21(12)29)18(28)7-19-24(20,11-31-14(3)26)17(9-30-13(2)25)22(4,5)10-32-19/h15-17,19-20,27H,1,6-11H2,2-5H3 |
| InChI Key | KCAWCJDWFBOLJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [9-(Acetyloxymethyl)-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-5-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/715dbe90-826a-11ee-9bc5-47d77bbbc504.jpg "2D Structure of [9-(Acetyloxymethyl)-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-5-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-8-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.94% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.06% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.44% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.66% | 82.69% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.37% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.70% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.45% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.86% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.64% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.21% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.12% | 92.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.71% | 96.39% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.89% | 95.71% |
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.
| Isodon japonicus |
| Isodon rubescens |
| PubChem | 5320878 |
| LOTUS | LTS0254518 |
| wikiData | Q105138649 |