[(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylpropoxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] (E)-but-2-enoate
| Internal ID | d0b6fe66-66c2-4ef7-b527-55d00fde8e47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylpropoxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] (E)-but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O8/c1-7-8-15(24)30-18-16-13(5)22(26)29-14(16)9-12(4)17-19(31-17)20(25)23(6,27)21(18)28-10-11(2)3/h7-8,11-12,14,16-19,21,27H,5,9-10H2,1-4,6H3/b8-7+/t12-,14-,16+,17+,18+,19+,21-,23-/m1/s1 |
| InChI Key | PYCLSFYZDXFSKA-GLIINAJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O8 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylpropoxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] (E)-but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9042fe50-83ca-11ee-ac3c-dd8c8ca14773.jpg "2D Structure of [(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylpropoxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] (E)-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 | 98.06% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.72% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.49% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.27% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.38% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.41% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.33% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.23% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.63% | 95.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.73% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.18% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.76% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.71% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.89% | 92.29% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.08% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.33% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.27% | 94.73% |
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 | 163048585 |
| LOTUS | LTS0072556 |
| wikiData | Q105216512 |