(5R,5aR,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
| Internal ID | d637908b-a938-4360-b85c-d683271991c1 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones |
| IUPAC Name | (5R,5aR,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| SMILES (Canonical) | C1C2COC(=O)C2C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | C1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18+,19-/m0/s1 |
| InChI Key | SCTKDFCQZSBHEE-RQUSPXKASA-N |
| Popularity | 1 reference 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 | 3.20 |
| (5R,5aR,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| CHEMBL465763 |
| DTXSID40992213 |
| Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5-(1,3-benzodioxol-5-yl)-5,8,8a,9-tetrahydro-, (5R,5aR,8aR)- |
| 5-(2H-1,3-Benzodioxol-5-yl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one |
![2D Structure of (5R,5aR,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/da967060-8512-11ee-b9fb-db2a79593281.jpg "2D Structure of (5R,5aR,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.56% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.18% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.19% | 83.82% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.91% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.46% | 80.96% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.16% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.27% | 96.77% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.64% | 92.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.04% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.81% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.71% | 92.62% |
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.
| Bursera graveolens |
| Commiphora kua |
| Haplophyllum tuberculatum |
| Polygala polygama |
| PubChem | 156202 |
| LOTUS | LTS0180888 |
| wikiData | Q82982264 |