(3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) 3-hydroxy-2-methylidenebutanoate
| Internal ID | 5580e6be-61dd-4407-97e5-e7249ef47bdc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) 3-hydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O7/c1-11-7-8-16(29-19(25)13(3)14(4)23)17-18(28-15(5)24)22(10-21(11,17)6)12(2)9-27-20(22)26/h11,14,16-18,23H,2-3,7-10H2,1,4-6H3 |
| InChI Key | JYHIRKVWRPNDHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) 3-hydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3760eaa0-8448-11ee-9839-7ffb04003ce3.jpg "2D Structure of (3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl) 3-hydroxy-2-methylidenebutanoate")
| 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 | 99.65% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.49% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.16% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.84% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.32% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.72% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.81% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.74% | 92.78% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.19% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.78% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.03% | 96.38% |
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 | 85275795 |
| LOTUS | LTS0051790 |
| wikiData | Q105137014 |