[(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-methylbutanoate
| Internal ID | 988b2c5c-0515-4f76-851f-fc9e3321c1c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3=O)OC(=O)CC(C)C)C)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)CC(C)C)C)C |
| InChI | InChI=1S/C25H38O6/c1-8-15(4)22(27)30-18-10-9-16(5)24(7)13-25(17(6)12-29-23(25)28)21(20(18)24)31-19(26)11-14(2)3/h14-16,18,20-21H,6,8-13H2,1-5,7H3/t15-,16+,18+,20-,21-,24-,25-/m1/s1 |
| InChI Key | SAOVQSPISBNRKK-YGSMMKGCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O6 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f3c693f0-8474-11ee-8bd3-310b387772a8.jpg "2D Structure of [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-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 | 97.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.91% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.98% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.65% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.66% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.47% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.46% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.22% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.90% | 92.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.43% | 92.78% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.85% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.52% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.38% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.85% | 95.56% |
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 | 163047270 |
| LOTUS | LTS0189429 |
| wikiData | Q105249023 |