[(1R,2S,3R,7R,8S,9S,10R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[8.3.1.03,7]tetradecan-2-yl] 2-methylpropanoate
| Internal ID | 13bac38f-e02b-44cf-9d87-9d3dcfaded39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,2S,3R,7R,8S,9S,10R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[8.3.1.03,7]tetradecan-2-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O9/c1-10(2)19(24)30-17-15-13(6)21(26)29-16(15)18(31-20(25)11(3)4)22(7,27)14-9-8-12(5)23(17,28)32-14/h10-12,14-18,27-28H,6,8-9H2,1-5,7H3/t12-,14+,15+,16+,17-,18-,22-,23+/m0/s1 |
| InChI Key | DXYDSSOEDQWWLR-IDLXQLSBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O9 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,7R,8S,9S,10R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[8.3.1.03,7]tetradecan-2-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fdc03db0-8574-11ee-a915-75a47fbc815e.jpg "2D Structure of [(1R,2S,3R,7R,8S,9S,10R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[8.3.1.03,7]tetradecan-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.32% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.39% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.75% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.08% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.83% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.75% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.16% | 91.07% |
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.
| Duhaldea cuspidata |
| PubChem | 163033688 |
| LOTUS | LTS0100611 |
| wikiData | Q104991253 |