[(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-3-methylsulfinylprop-2-enoate
| Internal ID | e2547dd7-ed45-4e9d-9dcd-c775c0a519f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-3-methylsulfinylprop-2-enoate |
| SMILES (Canonical) | CC1CCC(C2C1(CC3(C2OC(=O)C=CS(=O)C)C(=C)COC3=O)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)/C=C\S(=O)C)C(=C)COC3=O)C)O |
| InChI | InChI=1S/C19H26O6S/c1-11-5-6-13(20)15-16(25-14(21)7-8-26(4)23)19(10-18(11,15)3)12(2)9-24-17(19)22/h7-8,11,13,15-16,20H,2,5-6,9-10H2,1,3-4H3/b8-7-/t11-,13-,15+,16+,18+,19+,26?/m0/s1 |
| InChI Key | DUVJSGPZUCHQSR-HQJQNIMVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O6S |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.14500972 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-3-methylsulfinylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/afb99c40-8652-11ee-ad3d-c30014c1c139.jpg "2D Structure of [(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-3-methylsulfinylprop-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.23% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.93% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.89% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.42% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.27% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.06% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.72% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.10% | 83.82% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.81% | 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 | 11794295 |
| LOTUS | LTS0071406 |
| wikiData | Q104989472 |