[(1S,3R,5R,6S,10R,11S,14S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
| Internal ID | c8358a52-f059-40f8-9ecb-e91b15cab140 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1S,3R,5R,6S,10R,11S,14S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CCOC1C2=CC(O1)CC3(C(O3)C4C(C(C2)OC(=O)C(=C)C)C(=C)C(=O)O4)C |
| SMILES (Isomeric) | CCO[C@@H]1C2=C[C@@H](O1)C[C@@]3([C@H](O3)[C@@H]4[C@@H]([C@H](C2)OC(=O)C(=C)C)C(=C)C(=O)O4)C |
| InChI | InChI=1S/C21H26O7/c1-6-24-20-12-7-13(25-20)9-21(5)17(28-21)16-15(11(4)19(23)27-16)14(8-12)26-18(22)10(2)3/h7,13-17,20H,2,4,6,8-9H2,1,3,5H3/t13-,14+,15-,16+,17-,20+,21-/m1/s1 |
| InChI Key | ISTMZKUQIYPSSB-XMZYFPKTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6S,10R,11S,14S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2891bac0-880c-11ee-a90a-4b55ab64f833.jpg "2D Structure of [(1S,3R,5R,6S,10R,11S,14S)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.92% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.30% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.21% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.29% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.37% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.62% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.12% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.10% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.67% | 99.23% |
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.
| Ardisia japonica |
| Elephantopus nudatus |
| PubChem | 162901781 |
| LOTUS | LTS0141012 |
| wikiData | Q105273597 |