(6S,7R,8R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
| Internal ID | badfd7ec-4ca7-4d8e-ac6d-e4019a52e585 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (6S,7R,8R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one |
| SMILES (Canonical) | CC1C(C(=O)C2=CC3=C(C=C2C1C4=CC5=C(C=C4)OCO5)OCO3)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](C(=O)C2=CC3=C(C=C2[C@H]1C4=CC5=C(C=C4)OCO5)OCO3)C |
| InChI | InChI=1S/C20H18O5/c1-10-11(2)20(21)14-7-18-17(24-9-25-18)6-13(14)19(10)12-3-4-15-16(5-12)23-8-22-15/h3-7,10-11,19H,8-9H2,1-2H3/t10-,11-,19+/m0/s1 |
| InChI Key | QJSBINYNDXOXHY-ZHYXMNDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (6S,7R,8R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6s7r8r-8-13-benzodioxol-5-yl-67-dimethyl-78-dihydro-6h-benzof13benzodioxol-5-one.jpg "2D Structure of (6S,7R,8R)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.29% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.12% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.06% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.12% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.70% | 90.71% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.50% | 80.96% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.31% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.23% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.03% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.99% | 85.14% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.97% | 82.67% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.93% | 86.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.52% | 91.49% |
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.
| Aristolochia holostylis |
| PubChem | 162913691 |
| LOTUS | LTS0236381 |
| wikiData | Q105222845 |