(9S,10R)-10-(1,3-benzodioxol-5-yl)-9-methyl-8-methylidene-9,10-dihydro-[1,3]dioxolo[4,5-g][2]benzoxepin-6-one
| Internal ID | 0f59d129-7a85-45d3-b022-ec3a8c265618 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (9S,10R)-10-(1,3-benzodioxol-5-yl)-9-methyl-8-methylidene-9,10-dihydro-[1,3]dioxolo[4,5-g][2]benzoxepin-6-one |
| SMILES (Canonical) | CC1C(C2=C(C=CC3=C2OCO3)C(=O)OC1=C)C4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | C[C@H]1[C@@H](C2=C(C=CC3=C2OCO3)C(=O)OC1=C)C4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C20H16O6/c1-10-11(2)26-20(21)13-4-6-15-19(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10,17H,2,8-9H2,1H3/t10-,17-/m1/s1 |
| InChI Key | IRHITZXGUBMNBQ-BMLIUANNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O6 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (9S,10R)-10-(1,3-benzodioxol-5-yl)-9-methyl-8-methylidene-9,10-dihydro-[1,3]dioxolo[4,5-g][2]benzoxepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/df803660-84ef-11ee-b338-d56f29cd55b8.jpg "2D Structure of (9S,10R)-10-(1,3-benzodioxol-5-yl)-9-methyl-8-methylidene-9,10-dihydro-[1,3]dioxolo[4,5-g][2]benzoxepin-6-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.93% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.51% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.93% | 94.80% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.62% | 92.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.35% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.35% | 82.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.69% | 96.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.65% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.22% | 94.73% |
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.
| Chamaecyparis obtusa |
| Dryopteris expansa |
| PubChem | 101123627 |
| LOTUS | LTS0165003 |
| wikiData | Q105183418 |