[(6R,8S,9aR,9bR)-8-acetyloxy-6-hydroxy-9-methylidene-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl acetate
| Internal ID | cfa21801-cdd6-40c0-96a2-75433222b7b9 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(6R,8S,9aR,9bR)-8-acetyloxy-6-hydroxy-9-methylidene-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=C2CCC3C(CC(C(=C)C3C2OC1=O)OC(=O)C)O |
| SMILES (Isomeric) | CC(=O)OCC1=C2CCC3[C@@H](C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)OC(=O)C)O |
| InChI | InChI=1S/C18H22O7/c1-8-15(24-10(3)20)6-14(21)12-5-4-11-13(7-23-9(2)19)18(22)25-17(11)16(8)12/h12,14-17,21H,1,4-7H2,2-3H3/t12?,14-,15+,16+,17+/m1/s1 |
| InChI Key | PGITZFFJBXEEET-ITGMQTRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O7 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(6R,8S,9aR,9bR)-8-acetyloxy-6-hydroxy-9-methylidene-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2397e620-8633-11ee-a592-0dc958e682a4.jpg "2D Structure of [(6R,8S,9aR,9bR)-8-acetyloxy-6-hydroxy-9-methylidene-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.94% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.42% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.98% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.86% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.63% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.85% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.14% | 99.17% |
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 fragrantissima |
| PubChem | 162817326 |
| LOTUS | LTS0223104 |
| wikiData | Q105208422 |