[(1R,2S,4R,8S,9R,11S)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
| Internal ID | 1a93a6b0-8035-4a0e-ae4b-90c8040df2b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,2S,4R,8S,9R,11S)-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(CCC1(O3)OC)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3(CC[C@]1(O3)OC)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3/t12-,14+,15+,16-,19-,20+/m0/s1 |
| InChI Key | SOLCYTMIFQPNDN-QXZAJCAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.30 |
| 1021945-29-8 |
| FS-10079 |
![2D Structure of [(1R,2S,4R,8S,9R,11S)-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/2023/11/2959b7c0-85a4-11ee-8fdb-49a2ea384558.jpg "2D Structure of [(1R,2S,4R,8S,9R,11S)-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 | 98.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.82% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.07% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.40% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.23% | 85.30% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.15% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.02% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.70% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.55% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.33% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.16% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.78% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.24% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.84% | 92.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.32% | 93.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.33% | 95.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.81% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.48% | 91.49% |
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 | 102322799 |
| LOTUS | LTS0214867 |
| wikiData | Q105257014 |