[2-(Furan-3-yl)-2,6-dihydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate
| Internal ID | 7e47d227-313f-4d4e-9f3a-1f39100776ae |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [2-(furan-3-yl)-2,6-dihydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2(C3(C1(CC(O3)(C4=COC=C4)O)C)CCC(=O)C25CO5)COC(=O)C)O |
| SMILES (Isomeric) | CC1CC(C2(C3(C1(CC(O3)(C4=COC=C4)O)C)CCC(=O)C25CO5)COC(=O)C)O |
| InChI | InChI=1S/C22H28O8/c1-13-8-17(25)19(11-28-14(2)23)20(12-29-20)16(24)4-6-22(19)18(13,3)10-21(26,30-22)15-5-7-27-9-15/h5,7,9,13,17,25-26H,4,6,8,10-12H2,1-3H3 |
| InChI Key | XCJRUBKUKRCPBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [2-(Furan-3-yl)-2,6-dihydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7c401f80-876b-11ee-aeb0-c56988a332af.jpg "2D Structure of [2-(Furan-3-yl)-2,6-dihydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.57% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.76% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.12% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.04% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.79% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 81.87% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.44% | 91.19% |
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.
| Teucrium orientale |
| PubChem | 72953908 |
| LOTUS | LTS0270188 |
| wikiData | Q105325184 |