[(1R,3R,6S,8R,12Z,18E,20Z,24R,25S,26S)-5,13,25-trimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6-yl] acetate
| Internal ID | 50170fe8-6ed5-4aff-8210-0af85968903f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1R,3R,6S,8R,12Z,18E,20Z,24R,25S,26S)-5,13,25-trimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6-yl] acetate |
| SMILES (Canonical) | CC1=CC(=O)OCC23CC(C(=CC2OC4CC(C3(C45CO5)C)OC(=O)C=CC=CC(=O)OCC1)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C/C(=O)OC[C@]23C[C@@H](C(=C[C@H]2O[C@@H]4C[C@H]([C@]3([C@]45CO5)C)OC(=O)/C=C\C=C\C(=O)OCC1)C)OC(=O)C |
| InChI | InChI=1S/C29H34O10/c1-17-9-10-34-24(31)7-5-6-8-25(32)39-21-13-23-29(16-36-29)27(21,4)28(15-35-26(33)11-17)14-20(37-19(3)30)18(2)12-22(28)38-23/h5-8,11-12,20-23H,9-10,13-16H2,1-4H3/b7-5+,8-6-,17-11-/t20-,21+,22+,23+,27+,28+,29-/m0/s1 |
| InChI Key | SNYKMGDHCWLQEW-VAMOSNIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,6S,8R,12Z,18E,20Z,24R,25S,26S)-5,13,25-trimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d354b170-85f2-11ee-bdb2-8387a657a43f.jpg "2D Structure of [(1R,3R,6S,8R,12Z,18E,20Z,24R,25S,26S)-5,13,25-trimethyl-11,17,22-trioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.71% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.45% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.49% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.22% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.49% | 94.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.48% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.43% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.14% | 94.00% |
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.
| Vitis vinifera |
| PubChem | 10030249 |
| LOTUS | LTS0066905 |
| wikiData | Q105235618 |