[(2S,3S,3aS,4R,7R,7aS)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-3-methylsulfanylprop-2-enoate
| Internal ID | 8b7424dd-7f49-433a-b723-ead007ba982e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(2S,3S,3aS,4R,7R,7aS)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-3-methylsulfanylprop-2-enoate |
| SMILES (Canonical) | CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=CSC |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]([C@@H]2[C@]1(C[C@@]3([C@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)/C=C/SC |
| InChI | InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+/t12-,15-,17+,18+,20+,21+/m1/s1 |
| InChI Key | LWHLMCCRIWZBQO-JNTDRTMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6S |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.16065978 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,3aS,4R,7R,7aS)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-3-methylsulfanylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ba5494f0-8627-11ee-8e93-bb6e26aab5db.jpg "2D Structure of [(2S,3S,3aS,4R,7R,7aS)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (E)-3-methylsulfanylprop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.23% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.67% | 91.19% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.67% | 92.51% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.69% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.46% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.19% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.49% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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 | 162909143 |
| LOTUS | LTS0127951 |
| wikiData | Q105158281 |