(12-Hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl) 2-methylpropanoate
| Internal ID | bddd2e1a-02f9-4156-a486-964041da4e60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC1CC2C(C(CC3(C(CC1(O3)OC)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1CC2C(C(CC3(C(CC1(O3)OC)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H30O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h10-11,13-16,21H,4,7-9H2,1-3,5-6H3 |
| InChI Key | AVXAARZBLHNGJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (12-Hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/417c9ac0-854b-11ee-8550-37d5a73e03b2.jpg "2D Structure of (12-Hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl) 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.16% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.87% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.67% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.03% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.95% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.58% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.84% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.77% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.33% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.46% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.71% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.70% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.40% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.35% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
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.
| Tithonia diversifolia |
| PubChem | 11451867 |
| LOTUS | LTS0223785 |
| wikiData | Q104919882 |