[(5aR,6R,8S,9S,9aS,9bR)-6,9-dihydroxy-3-(hydroxymethyl)-5a,9-dimethyl-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-yl] acetate
| Internal ID | 4e2cd0ae-1afa-4a44-a934-8813a07ae041 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(5aR,6R,8S,9S,9aS,9bR)-6,9-dihydroxy-3-(hydroxymethyl)-5a,9-dimethyl-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2(CCC3=C(C(=O)OC3C2C1(C)O)CO)C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]([C@@]2(CCC3=C(C(=O)O[C@@H]3[C@H]2[C@]1(C)O)CO)C)O |
| InChI | InChI=1S/C17H24O7/c1-8(19)23-12-6-11(20)16(2)5-4-9-10(7-18)15(21)24-13(9)14(16)17(12,3)22/h11-14,18,20,22H,4-7H2,1-3H3/t11-,12+,13+,14-,16+,17-/m1/s1 |
| InChI Key | MRNKTYBWANEKJO-SGXNCSQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(5aR,6R,8S,9S,9aS,9bR)-6,9-dihydroxy-3-(hydroxymethyl)-5a,9-dimethyl-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e8bb3460-8640-11ee-a081-71ff9cbc0b4b.jpg "2D Structure of [(5aR,6R,8S,9S,9aS,9bR)-6,9-dihydroxy-3-(hydroxymethyl)-5a,9-dimethyl-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-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 | 97.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.12% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.37% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.92% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.74% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.87% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.04% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.76% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.57% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.91% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.64% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.34% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.33% | 97.28% |
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 | 15627978 |
| LOTUS | LTS0095929 |
| wikiData | Q105170741 |