[(3aR,4S,6S,6aS,7R,8S,10aS)-6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate
| Internal ID | 002b946b-ac97-41d1-b3da-2106a7e6930e |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(3aR,4S,6S,6aS,7R,8S,10aS)-6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O9/c1-12-8-17(30-15(4)25)20(10-27-13(2)23)21(11-28-21)16(29-14(3)24)6-7-22(20)19(12,5)9-18(26)31-22/h12,16-17H,6-11H2,1-5H3/t12-,16-,17-,19+,20+,21+,22-/m0/s1 |
| InChI Key | IVTTWDZJSRRHQP-DUVJDAHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O9 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6S,6aS,7R,8S,10aS)-6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ccab7420-8531-11ee-ba75-93ae8e991049.jpg "2D Structure of [(3aR,4S,6S,6aS,7R,8S,10aS)-6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.29% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.10% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.02% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.99% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.73% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.05% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.22% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.76% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.20% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.18% | 97.28% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.33% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.20% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.18% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
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 oliverianum |
| PubChem | 162987546 |
| LOTUS | LTS0072302 |
| wikiData | Q105121291 |