2,5-dihydroxy-11-methoxy-9-(2-oxoheptyl)-2-pentyl-1H-isochromeno[5,6-b][1,4]benzodioxepine-4,8-dione
| Internal ID | daa50ab3-b0d0-4a18-ad6c-73cbf8a4d3af |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 2,5-dihydroxy-11-methoxy-9-(2-oxoheptyl)-2-pentyl-1H-isochromeno[5,6-b][1,4]benzodioxepine-4,8-dione |
| SMILES (Canonical) | CCCCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C4=C3CC(OC4=O)(CCCCC)O)O)OC2=O |
| SMILES (Isomeric) | CCCCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C4=C3CC(OC4=O)(CCCCC)O)O)OC2=O |
| InChI | InChI=1S/C29H34O9/c1-4-6-8-10-18(30)12-17-13-19(35-3)14-22-24(17)27(32)37-23-15-21(31)25-20(26(23)36-22)16-29(34,38-28(25)33)11-9-7-5-2/h13-15,31,34H,4-12,16H2,1-3H3 |
| InChI Key | DQYWDDCXRXABIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O9 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of 2,5-dihydroxy-11-methoxy-9-(2-oxoheptyl)-2-pentyl-1H-isochromeno[5,6-b][1,4]benzodioxepine-4,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/25-dihydroxy-11-methoxy-9-2-oxoheptyl-2-pentyl-1h-isochromeno56-b14benzodioxepine-48-dione.jpg "2D Structure of 2,5-dihydroxy-11-methoxy-9-(2-oxoheptyl)-2-pentyl-1H-isochromeno[5,6-b][1,4]benzodioxepine-4,8-dione")
| 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 | 99.90% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.15% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 98.30% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.23% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.72% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.13% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.76% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.26% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.01% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.84% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.27% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.44% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.62% | 82.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.18% | 89.63% |
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.
| There are no matching plants. |
| PubChem | 21678685 |
| LOTUS | LTS0133141 |
| wikiData | Q104987283 |