S-[[(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyl] ethanethioate
| Internal ID | 2599949c-2120-4da4-b303-c638321ca0bd |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | S-[[(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyl] ethanethioate |
| SMILES (Canonical) | CC(=O)SCC1=CC2CC3=C(C=CO3)C(C2CC1)(C)C |
| SMILES (Isomeric) | CC(=O)SCC1=C[C@@H]2CC3=C(C=CO3)C([C@H]2CC1)(C)C |
| InChI | InChI=1S/C17H22O2S/c1-11(18)20-10-12-4-5-14-13(8-12)9-16-15(6-7-19-16)17(14,2)3/h6-8,13-14H,4-5,9-10H2,1-3H3/t13-,14+/m1/s1 |
| InChI Key | BIHWGDWTKVMQEW-KGLIPLIRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H22O2S |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.13405111 g/mol |
| Topological Polar Surface Area (TPSA) | 55.50 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of S-[[(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyl] ethanethioate](https://plantaedb.com/storage/docs/compounds/2023/11/s-4as8as-44-dimethyl-568a9-tetrahydro-4ah-benzof1benzofuran-7-ylmethyl-ethanethioate.jpg "2D Structure of S-[[(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyl] ethanethioate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.78% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.05% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.12% | 89.05% |
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.
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| There are no matching plants. |
| PubChem | 15599854 |
| LOTUS | LTS0230795 |
| wikiData | Q104936494 |