[(4aS,7R,8aR)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate
| Internal ID | f8aa6280-028a-45f6-b135-d17be8524efe |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(4aS,7R,8aR)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate |
| SMILES (Canonical) | CC1=CC2CC3=C(C(C2CC1OC(=O)C)(C)C)OC=C3 |
| SMILES (Isomeric) | CC1=C[C@@H]2CC3=C(C([C@@H]2C[C@H]1OC(=O)C)(C)C)OC=C3 |
| InChI | InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15-/m1/s1 |
| InChI Key | DQLVIRKZAZZWMC-RBSFLKMASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O3 |
| Molecular Weight | 274.35 g/mol |
| Exact Mass | 274.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(4aS,7R,8aR)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/4as7r8ar-699-trimethyl-4a788a-tetrahydro-4h-benzof1benzofuran-7-yl-acetate.jpg "2D Structure of [(4aS,7R,8aR)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate")
| 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 | 97.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.52% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
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.
| Achillea leptophylla |
| Aldama cordifolia |
| Cordiera macrophylla |
| Dioscorea futschauensis |
| Dorstenia barnimiana |
| Petrosedum forsterianum |
| Rubia yunnanensis |
| Uvaria mocoli |
| Verbascum georgicum |
| Zieria chevalieri |
| PubChem | 23424936 |
| NPASS | NPC116216 |
| LOTUS | LTS0098808 |
| wikiData | Q104987017 |