[3a,4-dimethyl-4'-methylidene-7-(3-methylsulfinylprop-2-enoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 3-methylbutanoate
| Internal ID | 457d0886-4b65-457f-bc2e-3b1ff7fe74a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [3a,4-dimethyl-4'-methylidene-7-(3-methylsulfinylprop-2-enoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O7S/c1-14(2)11-19(26)31-21-20-17(30-18(25)9-10-32(6)28)8-7-15(3)23(20,5)13-24(21)16(4)12-29-22(24)27/h9-10,14-15,17,20-21H,4,7-8,11-13H2,1-3,5-6H3 |
| InChI Key | UHYZSQIOUDNKRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7S |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.20252459 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [3a,4-dimethyl-4'-methylidene-7-(3-methylsulfinylprop-2-enoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2765d530-8700-11ee-91af-47bd528038b0.jpg "2D Structure of [3a,4-dimethyl-4'-methylidene-7-(3-methylsulfinylprop-2-enoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.74% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.86% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.90% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.29% | 92.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.11% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.35% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.43% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.38% | 95.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.66% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.29% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.29% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.23% | 92.50% |
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.
| Petasites formosanus |
| PubChem | 73106172 |
| LOTUS | LTS0070413 |
| wikiData | Q105273183 |