(9-Acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate
| Internal ID | 8a1a6b42-90fe-4878-a64f-2f576e15952a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate |
| SMILES (Canonical) | CC=CC(=O)OC1C2C(CC(C3C(O3)C(=O)C(C1OC(=O)C)(C)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC=CC(=O)OC1C2C(CC(C3C(O3)C(=O)C(C1OC(=O)C)(C)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C21H26O9/c1-6-7-13(23)29-16-14-10(3)20(25)28-12(14)8-9(2)15-17(30-15)18(24)21(5,26)19(16)27-11(4)22/h6-7,9,12,14-17,19,26H,3,8H2,1-2,4-5H3 |
| InChI Key | WNDZOMQRKSAZFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O9 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (9-Acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/26870a30-85f0-11ee-b2aa-97543faad579.jpg "2D Structure of (9-Acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.18% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.24% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.77% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.70% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.64% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.36% | 94.80% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.35% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.28% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.37% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.64% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.54% | 97.79% |
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.
| Calea urticifolia |
| PubChem | 163066555 |
| LOTUS | LTS0135868 |
| wikiData | Q105309016 |