[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | 66ce3b8c-a4e6-4d31-b03a-d91cec7d5e62 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-3,5-diacetyloxy-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)CCC(C25CO5)OC(=O)C)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCC(C25CO5)OC(=O)C)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3 |
| InChI Key | QVORLEZTALRJNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-3,5-diacetyloxy-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/2023/11/389fe410-86ba-11ee-8c64-737f8e480365.jpg "2D Structure of [8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-3,5-diacetyloxy-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 | 98.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.54% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.01% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.08% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.39% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.21% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.29% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.74% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.53% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.19% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.06% | 89.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.81% | 95.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.21% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.63% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.37% | 85.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.00% | 98.99% |
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.
| Tripora divaricata |
| PubChem | 5088210 |
| LOTUS | LTS0117117 |
| wikiData | Q105228789 |