[(1S,3R,5R,6S,10R,11S,14R)-14-hydroxy-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 | be21079a-531a-4ad7-b961-e1ea2decece0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1S,3R,5R,6S,10R,11S,14R)-14-hydroxy-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) | CC(=C)C(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2O |
| SMILES (Isomeric) | CC(=C)C(=O)O[C@H]1CC2=C[C@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)O[C@H]2O |
| InChI | InChI=1S/C19H22O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15,18,22H,1,3,6-7H2,2,4H3/t11-,12+,13-,14+,15-,18-,19-/m1/s1 |
| InChI Key | HAZJAYURMWWXAM-OFGAZGMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O7 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6S,10R,11S,14R)-14-hydroxy-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/b692e230-86c2-11ee-9316-197c4b5eb5c0.jpg "2D Structure of [(1S,3R,5R,6S,10R,11S,14R)-14-hydroxy-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 | 99.37% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.40% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.57% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.87% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.07% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.90% | 97.79% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.56% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.88% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.82% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.69% | 89.00% |
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.
| Elephantopus tomentosus |
| PubChem | 154497597 |
| LOTUS | LTS0030650 |
| wikiData | Q105025144 |