[5-acetyloxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | 9c44a4b9-ee57-4887-9312-85232fdab2b0 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [5-acetyloxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-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)C3CC4CC(OC4O3)O)CCCC25CO5)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(C1(C)C3CC4CC(OC4O3)O)CCCC25CO5)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H36O8/c1-13-8-19(30-15(3)26)24(12-28-14(2)25)17(6-5-7-23(24)11-29-23)22(13,4)18-9-16-10-20(27)32-21(16)31-18/h13,16-21,27H,5-12H2,1-4H3 |
| InChI Key | UXXDLTAQAXEQEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O8 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [5-acetyloxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-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/2023/11/60751880-8533-11ee-9ef4-e7c57158f66b.jpg "2D Structure of [5-acetyloxy-8-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-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 | 98.52% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.19% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.90% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.17% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.92% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.83% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.46% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.00% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.76% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.19% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.70% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.00% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.90% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.61% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.57% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.25% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.62% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.42% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.10% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.72% | 83.00% |
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.
| Scutellaria alpina |
| Scutellaria cypria |
| Scutellaria discolor |
| Scutellaria lateriflora |
| Scutellaria sieberi |
| Tripora divaricata |
| PubChem | 13559428 |
| LOTUS | LTS0053283 |
| wikiData | Q105281151 |