[2,5-bis(hydroxymethyl)-1-methylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate
| Internal ID | 4d5ce4b1-0a18-45ad-9cc0-a4234c24b314 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [2,5-bis(hydroxymethyl)-1-methylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O10/c1-18(32)21(35-10-8-20-12-26(34)36-15-20)5-3-4-6-25(33)39-22-13-24-29(17-37-29)27(22,2)28(16-31)9-7-19(14-30)11-23(28)38-24/h3-6,11-12,18,21-24,30-32H,7-10,13-17H2,1-2H3 |
| InChI Key | CCTSCDKRPDPVEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [2,5-bis(hydroxymethyl)-1-methylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/bf2033f0-8550-11ee-8fd0-a726169af238.jpg "2D Structure of [2,5-bis(hydroxymethyl)-1-methylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-hydroxy-6-[2-(5-oxo-2H-furan-3-yl)ethoxy]octa-2,4-dienoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.20% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.98% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.49% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.38% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.28% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.54% | 85.14% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.63% | 92.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.30% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.60% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.55% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.08% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.28% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.28% | 98.59% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.10% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.81% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.63% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.69% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.58% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163074876 |
| LOTUS | LTS0059836 |
| wikiData | Q104953834 |