[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | b55bb4af-580f-47f7-a553-47c21f13e67a |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)C3CC4CCOC4O3)CCCC25CO5)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(C1(C)C3CC4CCOC4O3)CCCC25CO5)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H36O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h14,17-21H,5-13H2,1-4H3 |
| InChI Key | GLFMZGODSSXZRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f55bcaf0-8524-11ee-9034-e5d6f84ebffd.jpg "2D Structure of [8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-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 | 98.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.83% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.27% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.98% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.21% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.79% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.14% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.74% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.22% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.00% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.65% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.04% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.33% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.36% | 92.62% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.38% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.20% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.94% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.22% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.46% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
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.
| Ajuga parviflora |
| Scutellaria discolor |
| Tripora divaricata |
| PubChem | 13559425 |
| LOTUS | LTS0071570 |
| wikiData | Q105010874 |