[(3aS,4S,5R,6S,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
| Internal ID | 5e9190ce-863d-46f5-8f1d-b6557f19e6cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,4S,5R,6S,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CC2C(C(C(C(C(=O)C=C1)(C)O)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)C=C1)(C)O)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/t12-,15+,18-,19-,20+,22+/m0/s1 |
| InChI Key | UVRIFAYGSSDVER-SIPDCTQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(3aS,4S,5R,6S,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b8f5110-808f-11ee-97ed-415c88264898.jpg "2D Structure of [(3aS,4S,5R,6S,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.03% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.67% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.65% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.50% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.42% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.54% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.19% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.81% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.35% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.34% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.21% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.69% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.66% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.21% | 82.50% |
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.
| Neurolaena lobata |
| PubChem | 162918015 |
| LOTUS | LTS0245368 |
| wikiData | Q105280059 |