[(1R,3R,4S,6R,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-9-yl] 2-methylpropanoate
| Internal ID | a63a7593-1a45-4412-bb06-6035b1240816 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,3R,4S,6R,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-9-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O9/c1-9(2)20(25)31-16-14-12(6)22(27)29-13(14)8-11(5)15-17(30-15)18(24)23(7,28)19(16)32-21(26)10(3)4/h10-11,13-17,19,28H,1,6,8H2,2-5,7H3/t11-,13-,14+,15+,16+,17-,19-,23+/m1/s1 |
| InChI Key | KNCNIIMORRCROK-LNNLNMIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O9 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,4S,6R,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-9-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8b0814e0-8255-11ee-a17e-6b9caebc0e5b.jpg "2D Structure of [(1R,3R,4S,6R,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.48% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.54% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.99% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.67% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.11% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.68% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.52% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.10% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.68% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.50% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.20% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.25% | 83.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.14% | 85.30% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.48% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.87% | 82.50% |
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 | 163026512 |
| LOTUS | LTS0043000 |
| wikiData | Q105143331 |