[(3aS,5R,5aR,7R,8aS,9aR)-1,8-dimethylidene-2-oxo-8a-[(2,2,2-trichloroacetyl)carbamoyloxy]spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] 2-methylpropanoate
| Internal ID | 593b2e51-f767-4400-9cd7-321d58903e1e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,5R,5aR,7R,8aS,9aR)-1,8-dimethylidene-2-oxo-8a-[(2,2,2-trichloroacetyl)carbamoyloxy]spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24Cl3NO8/c1-9(2)16(27)32-13-5-15-20(8-31-20)7-14-12(10(3)17(28)33-14)6-21(15,11(13)4)34-19(30)26-18(29)22(23,24)25/h9,12-15H,3-8H2,1-2H3,(H,26,29,30)/t12-,13-,14+,15+,20+,21-/m1/s1 |
| InChI Key | SQVZPRNZOHXNSI-RUTWPRJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24Cl3NO8 |
| Molecular Weight | 536.80 g/mol |
| Exact Mass | 535.056750 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(3aS,5R,5aR,7R,8aS,9aR)-1,8-dimethylidene-2-oxo-8a-[(2,2,2-trichloroacetyl)carbamoyloxy]spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b7fe510-854c-11ee-b756-51138011442d.jpg "2D Structure of [(3aS,5R,5aR,7R,8aS,9aR)-1,8-dimethylidene-2-oxo-8a-[(2,2,2-trichloroacetyl)carbamoyloxy]spiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.40% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.76% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.11% | 91.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.75% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.39% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.23% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.54% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.52% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.92% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.29% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.52% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.01% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.90% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.23% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.66% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.66% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.10% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.05% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.37% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.21% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.06% | 82.69% |
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.
| Arctotis hirsuta |
| PubChem | 163042542 |
| LOTUS | LTS0098356 |
| wikiData | Q105258679 |