[(1S,1'R,3aS,4R,4'S,5S,5aS,8'S,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 240d5744-c74e-4de2-91a7-33ccd2cdd40e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(1S,1'R,3aS,4R,4'S,5S,5aS,8'S,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O7/c1-8-14(2)26(33)37-25-22-24(23(32)16(4)18-9-10-21(31)29(18,25)7)36-27(34)30(22)13-17-12-19(28(5,6)35)20(30)11-15(17)3/h8-11,16-20,22-25,32,35H,12-13H2,1-7H3/b14-8-/t16-,17+,18-,19-,20-,22+,23+,24-,25-,29-,30-/m0/s1 |
| InChI Key | GBSPBHYJLFGEFU-NAJOSWCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1S,1'R,3aS,4R,4'S,5S,5aS,8'S,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7d650af0-86a2-11ee-a8d7-b5addd179ab6.jpg "2D Structure of [(1S,1'R,3aS,4R,4'S,5S,5aS,8'S,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (Z)-2-methylbut-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.21% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.22% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.81% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.10% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.44% | 97.79% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.16% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.63% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.55% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.23% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.63% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.29% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.18% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.48% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.07% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 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.
| Gaillardia aestivalis |
| PubChem | 162916115 |
| LOTUS | LTS0076602 |
| wikiData | Q105006071 |