5,9-dihydroxy-2-methyl-9-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-8H-pyrano[2,3-g][1]benzoxepin-4-one
| Internal ID | 3f671ad5-ab5b-464b-a6b0-0014c290985a |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 5,9-dihydroxy-2-methyl-9-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-8H-pyrano[2,3-g][1]benzoxepin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O16/c1-10-4-12(29)17-13(30)5-14-11(24(17)41-10)2-3-27(37,8-39-14)9-40-26-23(36)21(34)19(32)16(43-26)7-38-25-22(35)20(33)18(31)15(6-28)42-25/h2-5,15-16,18-23,25-26,28,30-37H,6-9H2,1H3 |
| InChI Key | JOBWUMLSLUCCJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O16 |
| Molecular Weight | 614.50 g/mol |
| Exact Mass | 614.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | -2.80 |
| There are no found synonyms. |
![2D Structure of 5,9-dihydroxy-2-methyl-9-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-8H-pyrano[2,3-g][1]benzoxepin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/91fa1520-85fd-11ee-b852-31aa77d07c43.jpg "2D Structure of 5,9-dihydroxy-2-methyl-9-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-8H-pyrano[2,3-g][1]benzoxepin-4-one")
| 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 | 99.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.01% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.61% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.22% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.87% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.92% | 89.63% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.59% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.03% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.96% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.82% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.37% | 96.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.11% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.06% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.99% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.67% | 93.18% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.46% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.65% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.49% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.26% | 96.09% |
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.
| Eranthis cilicica |
| PubChem | 162842171 |
| LOTUS | LTS0212660 |
| wikiData | Q105132242 |