[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 3-methylbutanoate
| Internal ID | badf1961-0478-4ca9-b7da-2f407687acdd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CCC(C2C1(CC3(C2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)CC(C)C)C(=C)COC3=O)C)OC(=O)C(C)C |
| InChI | InChI=1S/C24H36O6/c1-13(2)10-18(25)30-20-19-17(29-21(26)14(3)4)9-8-15(5)23(19,7)12-24(20)16(6)11-28-22(24)27/h13-15,17,19-20H,6,8-12H2,1-5,7H3/t15-,17-,19+,20+,23+,24+/m0/s1 |
| InChI Key | GCXCMYAMTCXPDI-ZMLBSWEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/04b61b80-8707-11ee-8368-b3e96d8b183f.jpg "2D Structure of [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.95% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.72% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.68% | 92.95% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.61% | 92.78% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.03% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.21% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.40% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.66% | 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 | 10740821 |
| LOTUS | LTS0177720 |
| wikiData | Q105006551 |