[8-(3a,4,5,6a-tetrahydrofuro[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 | a9328ebb-1061-4397-ae40-ac74ef23ddb5 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [8-(3a,4,5,6a-tetrahydrofuro[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)C3CC4C=COC4O3)CCCC25CO5)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCCC25CO5)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H34O7/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/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3 |
| InChI Key | CNIWQELMLPUFOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 3.10 |
| 464-71-1 |
![2D Structure of [8-(3a,4,5,6a-tetrahydrofuro[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/2023/11/73648e80-8701-11ee-a58d-2dc2bb246c0b.jpg "2D Structure of [8-(3a,4,5,6a-tetrahydrofuro[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 | 98.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.19% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.04% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.30% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.64% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.52% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.67% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.32% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.24% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.81% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.09% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.95% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.94% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.06% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.10% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.79% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.73% | 93.04% |
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 integrifolia |
| Scutellaria albida |
| Scutellaria discolor |
| Scutellaria violacea |
| Tripora divaricata |
| PubChem | 5088213 |
| LOTUS | LTS0271173 |
| wikiData | Q104965899 |