[(1S,3S,5S,8Z,10R,11S)-10-hydroxy-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-8-yl]methyl acetate
| Internal ID | ff002a4a-bb72-4bfd-b947-4f3ba5cd467a |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1S,3S,5S,8Z,10R,11S)-10-hydroxy-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-8-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=CC(C2C(CC3(C(O3)CC1)C)OC(=O)C2=C)O |
| SMILES (Isomeric) | CC(=O)OC/C/1=C\[C@H]([C@H]2[C@H](C[C@]3([C@@H](O3)CC1)C)OC(=O)C2=C)O |
| InChI | InChI=1S/C17H22O6/c1-9-15-12(19)6-11(8-21-10(2)18)4-5-14-17(3,23-14)7-13(15)22-16(9)20/h6,12-15,19H,1,4-5,7-8H2,2-3H3/b11-6-/t12-,13+,14+,15+,17+/m1/s1 |
| InChI Key | QAFRRYJWCANZSY-ZOEHDEMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5S,8Z,10R,11S)-10-hydroxy-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-8-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/55dabad0-85b5-11ee-be65-b91d366e719a.jpg "2D Structure of [(1S,3S,5S,8Z,10R,11S)-10-hydroxy-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-8-yl]methyl acetate")
| 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 | 96.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.84% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.47% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.07% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.87% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.85% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.60% | 97.14% |
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.
| Mikania cordata |
| PubChem | 162973349 |
| LOTUS | LTS0081467 |
| wikiData | Q105217375 |