(2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one
| Internal ID | 7835cd30-bd02-4f71-9ddb-3e796ef17f8d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one |
| SMILES (Canonical) | CC1C(=O)C=CC2C1(CC3=C(C(OC3(C2)OC)OC)C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)C=C[C@@H]2[C@@]1(CC3=C([C@H](O[C@@]3(C2)OC)OC)C)C |
| InChI | InChI=1S/C17H24O4/c1-10-13-9-16(3)11(2)14(18)7-6-12(16)8-17(13,20-5)21-15(10)19-4/h6-7,11-12,15H,8-9H2,1-5H3/t11-,12-,15-,16+,17+/m0/s1 |
| InChI Key | NLBGXOVRIUSSEP-PASATYPHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/63d1af40-8671-11ee-bd25-0fb35463cbd8.jpg "2D Structure of (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-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 | 94.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.41% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.89% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.88% | 91.49% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.47% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.27% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.27% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.26% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.57% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.31% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.58% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.38% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.14% | 92.94% |
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.
| Senecio flavus |
| PubChem | 101006245 |
| LOTUS | LTS0080444 |
| wikiData | Q105181250 |